[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C25H23N3O5S2 — CID 16522016

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 16522016) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
• PubChem CID: 16522016
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cc2)cc1
• InChI: InChI=1S/C25H23N3O5S2/c1-16-6-10-18(11-7-16)28-35(31,32)19-12-8-17(9-13-19)25(30)33-15-23(29)27-24-21(14-26)20-4-2-3-5-22(20)34-24/h6-13,28H,2-5,15H2,1H3,(H,27,29)
• InChIKey: SSBIIPBOPIXPQO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 125.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?

The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 16522016) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cc2)cc1.

What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?

The InChIKey is SSBIIPBOPIXPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-16-6-10-18(11-7-16)28-35(31,32)19-12-8-17(9-13-19)25(30)33-15-23(29)27-24-21(14-26)20-4-2-3-5-22(20)34-24/h6-13,28H,2-5,15H2,1H3,(H,27,29).

What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 509.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16522016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).