2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one

C23H18N4OS — CID 21004526

IUPAC2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H18N4OS/c1-16-24-19-12-6-5-11-18(19)22(28)26(16)15-29-23-25-20-13-7-8-14-21(20)27(23)17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyMBADNYAZIIFUAH-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.79
Rot. Bonds4

About 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one

2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 21004526) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID21004526
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H18N4OS/c1-16-24-19-12-6-5-11-18(19)22(28)26(16)15-29-23-25-20-13-7-8-14-21(20)27(23)17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyMBADNYAZIIFUAH-UHFFFAOYSA-N
XLogP4.79
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid
CID 21004528
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
3-(2-hydroxybutyl)-2-methylquinazolin-4-one
CID 154753235
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388
3-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinazolin-4-one
CID 121247662
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
2-[3-(9-ethylcarbazol-3-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 30436234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one (CID 21004526) is 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1CSc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is MBADNYAZIIFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-16-24-19-12-6-5-11-18(19)22(28)26(16)15-29-23-25-20-13-7-8-14-21(20)27(23)17-9-3-2-4-10-17/h2-14H,15H2,1H3.
What are the key properties of 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one?
2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 398.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 21004526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).