2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C27H26N2O6S2 — CID 18897575

About 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897575) has the molecular formula C27H26N2O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897575
• Molecular Formula: C27H26N2O6S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)sc2c1CCCC2
• InChI: InChI=1S/C27H26N2O6S2/c1-15(23(30)29-25-22(27(34)35-2)20-12-5-6-13-21(20)37-25)36-17-9-7-8-16(14-17)28-24(31)18-10-3-4-11-19(18)26(32)33/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)
• InChIKey: BOXTTWJFLOLMJT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897575) is 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)sc2c1CCCC2.

What is the InChIKey of 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is BOXTTWJFLOLMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S2/c1-15(23(30)29-25-22(27(34)35-2)20-12-5-6-13-21(20)37-25)36-17-9-7-8-16(14-17)28-24(31)18-10-3-4-11-19(18)26(32)33/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H,28,31)(H,29,30)(H,32,33).

What are the key properties of 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).