2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one

C23H18N4OS — CID 135444180

IUPAC2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C23H18N4OS/c28-22-17-10-4-5-11-18(17)25-23(26-22)29-15-21-24-19-12-6-7-13-20(19)27(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,25,26,28)
InChIKeyRCTGWXBNCKSHOO-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.61
Rot. Bonds5

About 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one

2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135444180) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135444180
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C23H18N4OS/c28-22-17-10-4-5-11-18(17)25-23(26-22)29-15-21-24-19-12-6-7-13-20(19)27(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,25,26,28)
InChIKeyRCTGWXBNCKSHOO-UHFFFAOYSA-N
XLogP4.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide
CID 9925908
AG-14361
CID 9840076
N-(1-ethylbenzimidazol-2-yl)benzamide
CID 872071
2-(2-methyl-1-propylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960920
N-[2-benzamido-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylbenzamide
CID 25190503
2-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190732
2-(1-propylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190747
N-(1-butylbenzimidazol-2-yl)benzamide
CID 2851364
2-(2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrol-3-ylmethylsulfanyl)-1H-benzimidazole-4-carboxylic Acid Amide
CID 11221219
2-((2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)methylthio)-1H-benzo[d]imidazole-4-carboxamide
CID 11772312
2-[1-(propan-2-yl)piperidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190734
2-{1-[2-(diethylamino)ethyl]piperidin-4-yl}-1H-1,3-benzodiazole-4-carboxamide
CID 25190742

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one (CID 135444180) is 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is RCTGWXBNCKSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c28-22-17-10-4-5-11-18(17)25-23(26-22)29-15-21-24-19-12-6-7-13-20(19)27(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,25,26,28).
What are the key properties of 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 398.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135444180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).