2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile

C27H21N5O2S — CID 4687187

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile (PubChem CID 4687187) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
• PubChem CID: 4687187
• Molecular Formula: C27H21N5O2S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.14
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
• SMILES: Cc1ccc(Cn2c(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C27H21N5O2S/c1-17-10-12-18(13-11-17)15-32-26(34)19-6-2-3-7-21(19)31-27(32)35-16-24(33)20(14-28)25-29-22-8-4-5-9-23(22)30-25/h2-13,33H,15-16H2,1H3,(H,29,30)
• InChIKey: QOCDLBZHKZOOKS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile (CID 4687187) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile is Cc1ccc(Cn2c(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

The InChIKey is QOCDLBZHKZOOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-17-10-12-18(13-11-17)15-32-26(34)19-6-2-3-7-21(19)31-27(32)35-16-24(33)20(14-28)25-29-22-8-4-5-9-23(22)30-25/h2-13,33H,15-16H2,1H3,(H,29,30).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile has a molecular weight of 479.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 4687187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).