7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one

C20H17ClF2N4OS — CID 16624371

IUPAC7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nc3ccccc3n2C(F)F)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H17ClF2N4OS/c1-2-9-26-18(28)13-8-7-12(21)10-15(13)25-20(26)29-11-17-24-14-5-3-4-6-16(14)27(17)19(22)23/h3-8,10,19H,2,9,11H2,1H3
InChIKeyWXYRJLXGTZFJRK-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.50
Rot. Bonds6

About 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one

7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one (PubChem CID 16624371) has the molecular formula C20H17ClF2N4OS and a molecular weight of 434.90 g/mol. Its IUPAC name is 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one
PubChem CID16624371
Molecular FormulaC20H17ClF2N4OS
Molecular Weight434.90 g/mol
Exact Mass434.08
IUPAC Name7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nc3ccccc3n2C(F)F)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H17ClF2N4OS/c1-2-9-26-18(28)13-8-7-12(21)10-15(13)25-20(26)29-11-17-24-14-5-3-4-6-16(14)27(17)19(22)23/h3-8,10,19H,2,9,11H2,1H3
InChIKeyWXYRJLXGTZFJRK-UHFFFAOYSA-N
XLogP5.50
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one with MolForge

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Related Compounds

3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038
7-chloro-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2488319
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593532
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538
1-(difluoromethyl)-2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 24629504
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 7738199
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 7359666
N-(2-acetylphenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488352
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one (CID 16624371) is 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one is CCCn1c(SCc2nc3ccccc3n2C(F)F)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The InChIKey is WXYRJLXGTZFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4OS/c1-2-9-26-18(28)13-8-7-12(21)10-15(13)25-20(26)29-11-17-24-14-5-3-4-6-16(14)27(17)19(22)23/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one?
7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one has a molecular weight of 434.90 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 16624371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).