propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H33ClN2O7S2 — CID 99681175

About propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99681175) has the molecular formula C31H33ClN2O7S2 and a molecular weight of 645.20 g/mol. Its IUPAC name is propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99681175
• Molecular Formula: C31H33ClN2O7S2
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.14
• IUPAC Name: propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)c1
• InChI: InChI=1S/C31H33ClN2O7S2/c1-5-15-34(21-9-7-6-8-10-21)43(38,39)22-12-14-25(32)24(17-22)30(36)40-18-27(35)33-29-28(31(37)41-19(2)3)23-13-11-20(4)16-26(23)42-29/h5-10,12,14,17,19-20H,1,11,13,15-16,18H2,2-4H3,(H,33,35)/t20-/m0/s1
• InChIKey: WBWHPBGYVCALFS-FQEVSTJZSA-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 propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99681175) is propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)c1.

What is the InChIKey of propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WBWHPBGYVCALFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33ClN2O7S2/c1-5-15-34(21-9-7-6-8-10-21)43(38,39)22-12-14-25(32)24(17-22)30(36)40-18-27(35)33-29-28(31(37)41-19(2)3)23-13-11-20(4)16-26(23)42-29/h5-10,12,14,17,19-20H,1,11,13,15-16,18H2,2-4H3,(H,33,35)/t20-/m0/s1.

What are the key properties of propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-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 propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99681175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).