5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

C24H18F2N4OS2 — CID 16625091

IUPAC5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(C3CC3)csc2nc(SCc2nc3ccccc3n2C(F)F)n1-c1ccccc1
InChIInChI=1S/C24H18F2N4OS2/c25-23(26)30-18-9-5-4-8-17(18)27-19(30)13-33-24-28-21-20(16(12-32-21)14-10-11-14)22(31)29(24)15-6-2-1-3-7-15/h1-9,12,14,23H,10-11,13H2
InChIKeyQKEDMFQKVFOELX-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.36
Rot. Bonds6

About 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16625091) has the molecular formula C24H18F2N4OS2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID16625091
Molecular FormulaC24H18F2N4OS2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC Name5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(C3CC3)csc2nc(SCc2nc3ccccc3n2C(F)F)n1-c1ccccc1
InChIInChI=1S/C24H18F2N4OS2/c25-23(26)30-18-9-5-4-8-17(18)27-19(30)13-33-24-28-21-20(16(12-32-21)14-10-11-14)22(31)29(24)15-6-2-1-3-7-15/h1-9,12,14,23H,10-11,13H2
InChIKeyQKEDMFQKVFOELX-UHFFFAOYSA-N
XLogP6.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541847
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 16541923
5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541940
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16541941
(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27507723
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16541880
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
1-(difluoromethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625311
1-(difluoromethyl)-2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole
CID 16625171
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 16625091) is 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(C3CC3)csc2nc(SCc2nc3ccccc3n2C(F)F)n1-c1ccccc1.
What is the InChIKey of 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QKEDMFQKVFOELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4OS2/c25-23(26)30-18-9-5-4-8-17(18)27-19(30)13-33-24-28-21-20(16(12-32-21)14-10-11-14)22(31)29(24)15-6-2-1-3-7-15/h1-9,12,14,23H,10-11,13H2.
What are the key properties of 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 480.57 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16625091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).