2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one

C21H21ClN4OS — CID 135767559

IUPAC2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one
SMILESCC(C)Cn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN4OS/c1-12(2)11-26-18-9-8-14(22)10-17(18)24-21(26)28-13(3)19-23-16-7-5-4-6-15(16)20(27)25-19/h4-10,12-13H,11H2,1-3H3,(H,23,25,27)/t13-/m0/s1
InChIKeyXNSRKZTVICUGQX-ZDUSSCGKSA-N
MW412.95 g/mol
LogP5.44
Rot. Bonds5

About 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one

2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one (PubChem CID 135767559) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one
PubChem CID135767559
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one
SMILESCC(C)Cn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN4OS/c1-12(2)11-26-18-9-8-14(22)10-17(18)24-21(26)28-13(3)19-23-16-7-5-4-6-15(16)20(27)25-19/h4-10,12-13H,11H2,1-3H3,(H,23,25,27)/t13-/m0/s1
InChIKeyXNSRKZTVICUGQX-ZDUSSCGKSA-N
XLogP5.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one
CID 135784472
6-chloro-3-(2,4-difluorophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 136966181
2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766351
2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744526
2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16510031
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766724
2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923
2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135751220
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744588

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one (CID 135767559) is 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one is CC(C)Cn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one?
The InChIKey is XNSRKZTVICUGQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-12(2)11-26-18-9-8-14(22)10-17(18)24-21(26)28-13(3)19-23-16-7-5-4-6-15(16)20(27)25-19/h4-10,12-13H,11H2,1-3H3,(H,23,25,27)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one has a molecular weight of 412.95 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135767559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).