[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate

C26H30N4O4S2 — CID 143626499

About [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate

[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate (PubChem CID 143626499) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate
• PubChem CID: 143626499
• Molecular Formula: C26H30N4O4S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.17
• IUPAC Name: [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate
• SMILES: C=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1nccs1)C2)C(=C)OCC
• InChI: InChI=1S/C26H30N4O4S2/c1-4-6-19(17(3)33-5-2)8-10-23(31)30-25-21(14-27)20-9-7-18(13-22(20)36-25)16-34-26(32)29-15-24-28-11-12-35-24/h4,6,11-12,18H,1,3,5,7-10,13,15-16H2,2H3,(H,29,32)(H,30,31)/b19-6-
• InChIKey: BPXYQYYXAMCHLR-SWNXQHNESA-N
• XLogP: 5.49
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.49
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate (CID 143626499) is [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate.

What is the SMILES notation for [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate?

The canonical SMILES for [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate is C=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1nccs1)C2)C(=C)OCC.

What is the InChIKey of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate?

The InChIKey is BPXYQYYXAMCHLR-SWNXQHNESA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-4-6-19(17(3)33-5-2)8-10-23(31)30-25-21(14-27)20-9-7-18(13-22(20)36-25)16-34-26(32)29-15-24-28-11-12-35-24/h4,6,11-12,18H,1,3,5,7-10,13,15-16H2,2H3,(H,29,32)(H,30,31)/b19-6-.

What are the key properties of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate?

[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate has a molecular weight of 526.68 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 143626499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).