2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile

C22H19N5OS2 — CID 4544358

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile (PubChem CID 4544358) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile
• PubChem CID: 4544358
• Molecular Formula: C22H19N5OS2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.10
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile
• SMILES: Cc1nc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C22H19N5OS2/c1-12-24-21(19-13-6-2-5-9-18(13)30-22(19)25-12)29-11-17(28)14(10-23)20-26-15-7-3-4-8-16(15)27-20/h3-4,7-8,28H,2,5-6,9,11H2,1H3,(H,26,27)
• InChIKey: ILFBXDCBBLVRNB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	5.34
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-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile (CID 4544358) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile is Cc1nc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)c2c3c(sc2n1)CCCC3.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile?

The InChIKey is ILFBXDCBBLVRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-12-24-21(19-13-6-2-5-9-18(13)30-22(19)25-12)29-11-17(28)14(10-23)20-26-15-7-3-4-8-16(15)27-20/h3-4,7-8,28H,2,5-6,9,11H2,1H3,(H,26,27).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile has a molecular weight of 433.56 g/mol, XLogP of 5.34, 4 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-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 4544358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).