4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C39H40N2O8S2 — CID 158805835

About 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 158805835) has the molecular formula C39H40N2O8S2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 158805835
• Molecular Formula: C39H40N2O8S2
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.22
• IUPAC Name: 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: CC(C)N(C1(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1
• InChI: InChI=1S/C39H40N2O8S2/c1-24(2)41(39(20-21-39)38(46)47)51(48,49)30-7-5-6-28(22-30)32(42)23-34-35(31-8-3-4-9-33(31)50-34)36(43)40-29-18-14-26(15-19-29)11-10-25-12-16-27(17-13-25)37(44)45/h5-7,12-19,22,24H,3-4,8-11,20-21,23H2,1-2H3,(H,40,43)(H,44,45)(H,46,47)
• InChIKey: IUBITJXJSSUPEF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 158.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 158805835) is 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is CC(C)N(C1(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.

What is the InChIKey of 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is IUBITJXJSSUPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O8S2/c1-24(2)41(39(20-21-39)38(46)47)51(48,49)30-7-5-6-28(22-30)32(42)23-34-35(31-8-3-4-9-33(31)50-34)36(43)40-29-18-14-26(15-19-29)11-10-25-12-16-27(17-13-25)37(44)45/h5-7,12-19,22,24H,3-4,8-11,20-21,23H2,1-2H3,(H,40,43)(H,44,45)(H,46,47).

What are the key properties of 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 728.89 g/mol, XLogP of 6.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 158805835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).