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MFCD03965292 molecular structure
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ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ChemBase ID: 72371
Molecular Formular: C15H20ClNO3S
Molecular Mass: 329.8422
Monoisotopic Mass: 329.08524219
SMILES and InChIs

SMILES:
c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)C(Cl)C
Canonical SMILES:
CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
InChI:
InChI=1S/C15H20ClNO3S/c1-4-20-15(19)12-10-6-5-8(2)7-11(10)21-14(12)17-13(18)9(3)16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey:
MGZCOZQRUHDERD-UHFFFAOYSA-N

Cite this record

CBID:72371 http://www.chembase.cn/molecule-72371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Synonyms
Ethyl 2-[(2-chloropropanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2-(2-Chloro-propionylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
MDL Number
MFCD03965292
PubChem SID
162037370
PubChem CID
3865887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3865887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.981128  H Acceptors
H Donor LogD (pH = 5.5) 5.1454864 
LogD (pH = 7.4) 5.1444187  Log P 5.1454997 
Molar Refractivity 85.1766 cm3 Polarizability 32.221687 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90 - 93°C expand Show data source
Hydrophobicity(logP)
5.095 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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