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

C19H14ClFN2OS2 — CID 2155415

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccc(F)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-15-4-2-1-3-12(15)11-26-19-22-16-9-10-25-17(16)18(24)23(19)14-7-5-13(21)6-8-14/h1-8H,9-11H2
InChIKeyNIBKAAMSYVSHTM-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.97
Rot. Bonds4

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

2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155415) has the molecular formula C19H14ClFN2OS2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155415
Molecular FormulaC19H14ClFN2OS2
Molecular Weight404.92 g/mol
Exact Mass404.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccc(F)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-15-4-2-1-3-12(15)11-26-19-22-16-9-10-25-17(16)18(24)23(19)14-7-5-13(21)6-8-14/h1-8H,9-11H2
InChIKeyNIBKAAMSYVSHTM-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-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871151
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
{[3-(4-Chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3539549
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
(Z,Z)-5-(2-Chloro-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46237047
(5Z)-5-[(4-chlorophenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5892306
2-[(3-Chloro-4-fluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871153

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155415) is 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccc(F)cc1)CCS2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is NIBKAAMSYVSHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2OS2/c20-15-4-2-1-3-12(15)11-26-19-22-16-9-10-25-17(16)18(24)23(19)14-7-5-13(21)6-8-14/h1-8H,9-11H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-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-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).