N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H29N5OS2 — CID 19726896

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19726896) has the molecular formula C23H29N5OS2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 19726896
• Molecular Formula: C23H29N5OS2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1C1CC1
• InChI: InChI=1S/C23H29N5OS2/c1-5-10-28-20(14-6-7-14)26-27-22(28)30-13-19(29)25-21-17(12-24)16-9-8-15(23(2,3)4)11-18(16)31-21/h5,14-15H,1,6-11,13H2,2-4H3,(H,25,29)
• InChIKey: LNJQUTGRCFZNDT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19726896) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1C1CC1.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is LNJQUTGRCFZNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS2/c1-5-10-28-20(14-6-7-14)26-27-22(28)30-13-19(29)25-21-17(12-24)16-9-8-15(23(2,3)4)11-18(16)31-21/h5,14-15H,1,6-11,13H2,2-4H3,(H,25,29).

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 455.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19726896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).