2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C19H14ClFN2OS2 — CID 2155413

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccc(F)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-13-3-1-12(2-4-13)11-26-19-22-16-9-10-25-17(16)18(24)23(19)15-7-5-14(21)6-8-15/h1-8H,9-11H2
InChIKeyFVXGQRVDPPIRJB-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.97
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155413) has the molecular formula C19H14ClFN2OS2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155413
Molecular FormulaC19H14ClFN2OS2
Molecular Weight404.92 g/mol
Exact Mass404.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccc(F)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-13-3-1-12(2-4-13)11-26-19-22-16-9-10-25-17(16)18(24)23(19)15-7-5-14(21)6-8-15/h1-8H,9-11H2
InChIKeyFVXGQRVDPPIRJB-UHFFFAOYSA-N
XLogP4.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzylsulfanyl)-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704118
2-(Benzylsulfanyl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23706068
N-(2-fluorophenyl)-2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155184
N-(3-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155206
2-((3-fluorobenzyl)thio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155215
2-((4-fluorobenzyl)thio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155216
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135432090
(5Z)-5-[(4-chlorophenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5892306
2-Benzylsulfanyl-3-(5-chloro-2-methylphenyl)-3,5-dihydroimidazol-4-one
CID 44295815
2-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871312
2-[(3-Chloro-4-fluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871314
4(3H)-Pyrimidinone, 3-(2-chlorophenyl)-2-((phenylmethyl)thio)-
CID 3021386

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155413) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccc(F)cc1)CCS2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is FVXGQRVDPPIRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2OS2/c20-13-3-1-12(2-4-13)11-26-19-22-16-9-10-25-17(16)18(24)23(19)15-7-5-14(21)6-8-15/h1-8H,9-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 404.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).