ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H30N2O5S2 — CID 23731713

About ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23731713) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 23731713
• Molecular Formula: C25H30N2O5S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.16
• IUPAC Name: ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)cc1
• InChI: InChI=1S/C25H30N2O5S2/c1-5-14-27(15-6-2)34(30,31)19-11-9-18(10-12-19)23(28)26-24-22(25(29)32-7-3)20-13-8-17(4)16-21(20)33-24/h5-6,9-12,17H,1-2,7-8,13-16H2,3-4H3,(H,26,28)
• InChIKey: XFENANZTDCUMCG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23731713) is ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)cc1.

What is the InChIKey of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is XFENANZTDCUMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S2/c1-5-14-27(15-6-2)34(30,31)19-11-9-18(10-12-19)23(28)26-24-22(25(29)32-7-3)20-13-8-17(4)16-21(20)33-24/h5-6,9-12,17H,1-2,7-8,13-16H2,3-4H3,(H,26,28).

What are the key properties of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23731713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).