ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H33ClN2O7S2 — CID 3981203

About ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3981203) has the molecular formula C31H33ClN2O7S2 and a molecular weight of 645.20 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3981203
• Molecular Formula: C31H33ClN2O7S2
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.14
• IUPAC Name: ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)c1
• InChI: InChI=1S/C31H33ClN2O7S2/c1-5-16-34(23-13-11-22(32)12-14-23)43(38,39)24-9-7-8-21(18-24)30(36)41-20(4)28(35)33-29-27(31(37)40-6-2)25-15-10-19(3)17-26(25)42-29/h5,7-9,11-14,18-20H,1,6,10,15-17H2,2-4H3,(H,33,35)
• InChIKey: VUQMHOVKFSRDHQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	6.27
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 ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3981203) is ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)c1.

What is the InChIKey of ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is VUQMHOVKFSRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O7S2/c1-5-16-34(23-13-11-22(32)12-14-23)43(38,39)24-9-7-8-21(18-24)30(36)41-20(4)28(35)33-29-27(31(37)40-6-2)25-15-10-19(3)17-26(25)42-29/h5,7-9,11-14,18-20H,1,6,10,15-17H2,2-4H3,(H,33,35).

What are the key properties of ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 645.20 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3981203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).