6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

C28H25FN2O6S2 — CID 70116765

IUPAC6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2ccc(F)cc2)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C28H25FN2O6S2/c1-37-27-24(17(14-5-6-14)11-19-25(27)30-13-20(26(19)32)28(33)34)23-12-18-21(3-2-4-22(18)38-23)31-39(35,36)16-9-7-15(29)8-10-16/h7-14,21,31H,2-6H2,1H3,(H,30,32)(H,33,34)
InChIKeyBHXAILXIBQSPJN-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.34
Rot. Bonds7

About 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70116765) has the molecular formula C28H25FN2O6S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70116765
Molecular FormulaC28H25FN2O6S2
Molecular Weight568.65 g/mol
Exact Mass568.11
IUPAC Name6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2ccc(F)cc2)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C28H25FN2O6S2/c1-37-27-24(17(14-5-6-14)11-19-25(27)30-13-20(26(19)32)28(33)34)23-12-18-21(3-2-4-22(18)38-23)31-39(35,36)16-9-7-15(29)8-10-16/h7-14,21,31H,2-6H2,1H3,(H,30,32)(H,33,34)
InChIKeyBHXAILXIBQSPJN-UHFFFAOYSA-N
XLogP5.34
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (CID 70116765) is 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2ccc(F)cc2)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is BHXAILXIBQSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6S2/c1-37-27-24(17(14-5-6-14)11-19-25(27)30-13-20(26(19)32)28(33)34)23-12-18-21(3-2-4-22(18)38-23)31-39(35,36)16-9-7-15(29)8-10-16/h7-14,21,31H,2-6H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 568.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7-[4-[(4-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70116765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).