N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C19H18N4O2S2 — CID 7027711

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 7027711) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 7027711
• Molecular Formula: C19H18N4O2S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.09
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]c2c1
• InChI: InChI=1S/C19H18N4O2S2/c1-25-11-6-7-14-15(8-11)22-19(21-14)26-10-17(24)23-18-13(9-20)12-4-2-3-5-16(12)27-18/h6-8H,2-5,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: JPLSNKJYBYFQJI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 7027711) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]c2c1.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The InChIKey is JPLSNKJYBYFQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-25-11-6-7-14-15(8-11)22-19(21-14)26-10-17(24)23-18-13(9-20)12-4-2-3-5-16(12)27-18/h6-8H,2-5,10H2,1H3,(H,21,22)(H,23,24).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7027711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).