4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid

C27H24N2O6S2 — CID 11983404

About 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid

4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (PubChem CID 11983404) has the molecular formula C27H24N2O6S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
• PubChem CID: 11983404
• Molecular Formula: C27H24N2O6S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.11
• IUPAC Name: 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccccn2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)SCC3)o1
• InChI: InChI=1S/C27H24N2O6S2/c1-18-5-10-26(35-18)37(32,33)29(16-22-4-2-3-12-28-22)23-14-21-11-13-36-25(21)15-24(23)34-17-19-6-8-20(9-7-19)27(30)31/h2-10,12,14-15H,11,13,16-17H2,1H3,(H,30,31)
• InChIKey: YOAOOBBIIVKDGI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (CID 11983404) is 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccn2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)SCC3)o1.

What is the InChIKey of 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?

The InChIKey is YOAOOBBIIVKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S2/c1-18-5-10-26(35-18)37(32,33)29(16-22-4-2-3-12-28-22)23-14-21-11-13-36-25(21)15-24(23)34-17-19-6-8-20(9-7-19)27(30)31/h2-10,12,14-15H,11,13,16-17H2,1H3,(H,30,31).

What are the key properties of 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?

4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11983404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).