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

C28H24N4O7S2 — CID 70125851

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

7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70125851) has the molecular formula C28H24N4O7S2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70125851
• Molecular Formula: C28H24N4O7S2
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.11
• IUPAC Name: 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-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)c2cccc3nonc23)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C28H24N4O7S2/c1-38-27-15(10-11-16-25(27)32(14-8-9-14)13-18(26(16)33)28(34)35)22-12-17-19(4-2-6-21(17)40-22)31-41(36,37)23-7-3-5-20-24(23)30-39-29-20/h3,5,7,10-14,19,31H,2,4,6,8-9H2,1H3,(H,34,35)
• InChIKey: QSWXOPWZNQNGOW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 153.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 70125851) is 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-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-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-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)c2cccc3nonc23)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

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

The InChIKey is QSWXOPWZNQNGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7S2/c1-38-27-15(10-11-16-25(27)32(14-8-9-14)13-18(26(16)33)28(34)35)22-12-17-19(4-2-6-21(17)40-22)31-41(36,37)23-7-3-5-20-24(23)30-39-29-20/h3,5,7,10-14,19,31H,2,4,6,8-9H2,1H3,(H,34,35).

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

7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70125851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).