propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22Cl2N2O5S2 — CID 4105161

About propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4105161) has the molecular formula C20H22Cl2N2O5S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4105161
• Molecular Formula: C20H22Cl2N2O5S2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.03
• IUPAC Name: propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c2C(=O)OC(C)C)C1
• InChI: InChI=1S/C20H22Cl2N2O5S2/c1-9(2)29-20(26)17-11-5-4-10(3)6-15(11)30-19(17)24-18(25)12-7-16(31(23,27)28)14(22)8-13(12)21/h7-10H,4-6H2,1-3H3,(H,24,25)(H2,23,27,28)
• InChIKey: REHJOAILMHYRET-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4105161) is propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c2C(=O)OC(C)C)C1.

What is the InChIKey of propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is REHJOAILMHYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S2/c1-9(2)29-20(26)17-11-5-4-10(3)6-15(11)30-19(17)24-18(25)12-7-16(31(23,27)28)14(22)8-13(12)21/h7-10H,4-6H2,1-3H3,(H,24,25)(H2,23,27,28).

What are the key properties of propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 505.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4105161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).