2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C23H22N4OS — CID 135671512

IUPAC2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H22N4OS/c1-15(21-24-18-12-6-5-11-17(18)22(28)26-21)29-23-25-19-13-7-8-14-20(19)27(23)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,26,28)/t15-/m1/s1
InChIKeyOPCAVQMDCZKSKH-OAHLLOKOSA-N
MW402.52 g/mol
LogP4.84
Rot. Bonds4

About 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135671512) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135671512
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H22N4OS/c1-15(21-24-18-12-6-5-11-17(18)22(28)26-21)29-23-25-19-13-7-8-14-20(19)27(23)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,26,28)/t15-/m1/s1
InChIKeyOPCAVQMDCZKSKH-OAHLLOKOSA-N
XLogP4.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135617406
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[(1S)-1-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905067
2-[(1R)-1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905050
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137012365
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135697587
2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136963340

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135671512) is 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is OPCAVQMDCZKSKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15(21-24-18-12-6-5-11-17(18)22(28)26-21)29-23-25-19-13-7-8-14-20(19)27(23)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,26,28)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 402.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135671512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).