3-[3-(morpholin-4-yl)propyl]-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 259841
• Molecular Formular: C13H17N3O2S2
• Molecular Mass: 311.42298
• Monoisotopic Mass: 311.0762188
• SMILES: n1(c(=O)c2c(nc1S)ccs2)CCCN1CCOCC1
• Canonical SMILES: Sc1nc2ccsc2c(=O)n1CCCN1CCOCC1
• InChI: InChI=1S/C13H17N3O2S2/c17-12-11-10(2-9-20-11)14-13(19)16(12)4-1-3-15-5-7-18-8-6-15/h2,9H,1,3-8H2,(H,14,19)
• InChIKey: WIFLVBUFMMNKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(morpholin-4-yl)propyl]-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[3-(morpholin-4-yl)propyl]-2-sulfanylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-[3-(morpholin-4-yl)propyl]-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD12197048
• PubChem SID: 164315751
• PubChem CID: 43396200

CALCULATED PROPERTIES

• Acid pKa: 5.991784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96281016
• LogD (pH = 7.4): 1.0137826
• Log P: 1.2533758
• Molar Refractivity: 84.4038 cm^3
• Polarizability: 31.173733 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%