2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one

C17H13ClN4OS — CID 34173298

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nc3ccc(Cl)cc3[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C17H13ClN4OS/c1-22-15(19-12-5-3-2-4-11(12)16(22)23)9-24-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,20,21)
InChIKeyPNPKWUVHGRTQGD-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.76
Rot. Bonds3

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one (PubChem CID 34173298) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one
PubChem CID34173298
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nc3ccc(Cl)cc3[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C17H13ClN4OS/c1-22-15(19-12-5-3-2-4-11(12)16(22)23)9-24-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,20,21)
InChIKeyPNPKWUVHGRTQGD-UHFFFAOYSA-N
XLogP3.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one (CID 34173298) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one is Cn1c(CSc2nc3ccc(Cl)cc3[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one?
The InChIKey is PNPKWUVHGRTQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-22-15(19-12-5-3-2-4-11(12)16(22)23)9-24-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one has a molecular weight of 356.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 34173298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).