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

C27H33N5OS3 — CID 19721137

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19721137) has the molecular formula C27H33N5OS3 and a molecular weight of 539.80 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19721137
• Molecular Formula: C27H33N5OS3
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)CC)C3)nnc1-c1csc(C)c1C
• InChI: InChI=1S/C27H33N5OS3/c1-7-11-32-24(21-14-34-17(4)16(21)3)30-31-26(32)35-15-23(33)29-25-20(13-28)19-10-9-18(12-22(19)36-25)27(5,6)8-2/h7,14,18H,1,8-12,15H2,2-6H3,(H,29,33)
• InChIKey: OYCJYKVKKYBTDM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19721137) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)CC)C3)nnc1-c1csc(C)c1C.

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

The InChIKey is OYCJYKVKKYBTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS3/c1-7-11-32-24(21-14-34-17(4)16(21)3)30-31-26(32)35-15-23(33)29-25-20(13-28)19-10-9-18(12-22(19)36-25)27(5,6)8-2/h7,14,18H,1,8-12,15H2,2-6H3,(H,29,33).

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 539.80 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19721137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).