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methyl 6-(1-hydroxypropan-2-yl)-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

ChemBase ID: 370791
Molecular Formular: C21H26N2O5S2
Molecular Mass: 450.57154
Monoisotopic Mass: 450.12831394
SMILES and InChIs

SMILES:
c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)C(CO)C)C(=O)OC
Canonical SMILES:
OCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCc2c(C1)cccc2)C
InChI:
InChI=1S/C21H26N2O5S2/c1-14(13-24)22-9-8-17-18(12-22)29-21(19(17)20(25)28-2)30(26,27)23-10-7-15-5-3-4-6-16(15)11-23/h3-6,14,24H,7-13H2,1-2H3
InChIKey:
QBJAMKQSLKQMRL-UHFFFAOYSA-N

Cite this record

CBID:370791 http://www.chembase.cn/molecule-370791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(1-hydroxypropan-2-yl)-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
IUPAC Traditional name
methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-(1-hydroxypropan-2-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
Synonyms
methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(2-hydroxy-1-methylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.120862  H Acceptors
H Donor LogD (pH = 5.5) 2.090128 
LogD (pH = 7.4) 2.5697777  Log P 2.5811028 
Molar Refractivity 116.57 cm3 Polarizability 45.553925 Å3
Polar Surface Area 87.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.9  LOG S -2.82 
Polar Surface Area 87.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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