7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

C28H26N2O6S2 — CID 70137465

About 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70137465) has the molecular formula C28H26N2O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70137465
• Molecular Formula: C28H26N2O6S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.12
• IUPAC Name: 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2ccccc2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C28H26N2O6S2/c1-36-27-18(12-13-19-25(27)30(16-10-11-16)15-21(26(19)31)28(32)33)24-14-20-22(8-5-9-23(20)37-24)29-38(34,35)17-6-3-2-4-7-17/h2-4,6-7,12-16,22,29H,5,8-11H2,1H3,(H,32,33)
• InChIKey: OECOMTUCYCXQFA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 114.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 70137465) is 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2ccccc2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OECOMTUCYCXQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S2/c1-36-27-18(12-13-19-25(27)30(16-10-11-16)15-21(26(19)31)28(32)33)24-14-20-22(8-5-9-23(20)37-24)29-38(34,35)17-6-3-2-4-7-17/h2-4,6-7,12-16,22,29H,5,8-11H2,1H3,(H,32,33).

What are the key properties of 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 550.66 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70137465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).