2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one

C21H16F2N2O3S2 — CID 2441083

IUPAC2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(SC(F)F)n(-c4ccccc4)c(=O)c23)cc1OC
InChIInChI=1S/C21H16F2N2O3S2/c1-27-15-9-8-12(10-16(15)28-2)14-11-29-18-17(14)19(26)25(13-6-4-3-5-7-13)21(24-18)30-20(22)23/h3-11,20H,1-2H3
InChIKeyPHDGCGXLLHVYOB-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.45
Rot. Bonds6

About 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one

2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2441083) has the molecular formula C21H16F2N2O3S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2441083
Molecular FormulaC21H16F2N2O3S2
Molecular Weight446.50 g/mol
Exact Mass446.06
IUPAC Name2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(SC(F)F)n(-c4ccccc4)c(=O)c23)cc1OC
InChIInChI=1S/C21H16F2N2O3S2/c1-27-15-9-8-12(10-16(15)28-2)14-11-29-18-17(14)19(26)25(13-6-4-3-5-7-13)21(24-18)30-20(22)23/h3-11,20H,1-2H3
InChIKeyPHDGCGXLLHVYOB-UHFFFAOYSA-N
XLogP5.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 1082773
5-(3,4-dimethoxyphenyl)-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
CID 5065326
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16541880
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 44641098
2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 1490199
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1288482

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2441083) is 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(SC(F)F)n(-c4ccccc4)c(=O)c23)cc1OC.
What is the InChIKey of 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PHDGCGXLLHVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S2/c1-27-15-9-8-12(10-16(15)28-2)14-11-29-18-17(14)19(26)25(13-6-4-3-5-7-13)21(24-18)30-20(22)23/h3-11,20H,1-2H3.
What are the key properties of 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.50 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2441083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).