2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H16ClN3OS2 — CID 38867322

IUPAC2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCc3ccc(Cl)c4cccnc34)[nH]c(=O)c2c1C
InChIInChI=1S/C19H16ClN3OS2/c1-10-11(2)26-19-16(10)18(24)22-15(23-19)9-25-8-12-5-6-14(20)13-4-3-7-21-17(12)13/h3-7H,8-9H2,1-2H3,(H,22,23,24)
InChIKeyJYTVAECGQOLVJO-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.24
Rot. Bonds4

About 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 38867322) has the molecular formula C19H16ClN3OS2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID38867322
Molecular FormulaC19H16ClN3OS2
Molecular Weight401.94 g/mol
Exact Mass401.04
IUPAC Name2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCc3ccc(Cl)c4cccnc34)[nH]c(=O)c2c1C
InChIInChI=1S/C19H16ClN3OS2/c1-10-11(2)26-19-16(10)18(24)22-15(23-19)9-25-8-12-5-6-14(20)13-4-3-7-21-17(12)13/h3-7H,8-9H2,1-2H3,(H,22,23,24)
InChIKeyJYTVAECGQOLVJO-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250320
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
2-[[(1S)-1-(2-chlorophenyl)ethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250435
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588472
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250379
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250194
5,6-dimethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250305
2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588659

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 38867322) is 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSCc3ccc(Cl)c4cccnc34)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JYTVAECGQOLVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS2/c1-10-11(2)26-19-16(10)18(24)22-15(23-19)9-25-8-12-5-6-14(20)13-4-3-7-21-17(12)13/h3-7H,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.94 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38867322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).