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

C25H23N5O2S2 — CID 135934778

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

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile (PubChem CID 135934778) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile
• PubChem CID: 135934778
• Molecular Formula: C25H23N5O2S2
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.13
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile
• SMILES: C=CCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C25H23N5O2S2/c1-3-10-30-24(32)21-15-9-8-14(2)11-20(15)34-23(21)29-25(30)33-13-19(31)16(12-26)22-27-17-6-4-5-7-18(17)28-22/h3-7,14,31H,1,8-11,13H2,2H3,(H,27,28)/b19-16-
• InChIKey: YAFZOAOTVMGPTN-MNDPQUGUSA-N
• XLogP: 5.23
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile (CID 135934778) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile.

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

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile is C=CCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is YAFZOAOTVMGPTN-MNDPQUGUSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c1-3-10-30-24(32)21-15-9-8-14(2)11-20(15)34-23(21)29-25(30)33-13-19(31)16(12-26)22-27-17-6-4-5-7-18(17)28-22/h3-7,14,31H,1,8-11,13H2,2H3,(H,27,28)/b19-16-.

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

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile has a molecular weight of 489.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 135934778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).