(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile

C24H17N5OS2 — CID 135474041

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile (PubChem CID 135474041) has the molecular formula C24H17N5OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
• PubChem CID: 135474041
• Molecular Formula: C24H17N5OS2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.09
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
• SMILES: Cc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2cc(-c3ccccc3)sc2n1
• InChI: InChI=1S/C24H17N5OS2/c1-14-26-23(16-11-21(32-24(16)27-14)15-7-3-2-4-8-15)31-13-20(30)17(12-25)22-28-18-9-5-6-10-19(18)29-22/h2-11,30H,13H2,1H3,(H,28,29)/b20-17-
• InChIKey: LTMVWBYBZWVSRL-JZJYNLBNSA-N
• XLogP: 6.13
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	6.13
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 (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile (CID 135474041) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile.

What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile is Cc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2cc(-c3ccccc3)sc2n1.

What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?

The InChIKey is LTMVWBYBZWVSRL-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H17N5OS2/c1-14-26-23(16-11-21(32-24(16)27-14)15-7-3-2-4-8-15)31-13-20(30)17(12-25)22-28-18-9-5-6-10-19(18)29-22/h2-11,30H,13H2,1H3,(H,28,29)/b20-17-.

What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile has a molecular weight of 455.57 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 135474041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).