1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C25H19F2NO5S — CID 70134578

IUPAC1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(O)CCC3)ccc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
InChIInChI=1S/C25H19F2NO5S/c1-33-23-14(20-9-12-3-2-4-19(29)24(12)34-20)6-7-15-21(23)28(11-16(22(15)30)25(31)32)18-8-5-13(26)10-17(18)27/h5-11,19,29H,2-4H2,1H3,(H,31,32)
InChIKeyDFABSOCKABYSRO-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.07
Rot. Bonds4

About 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70134578) has the molecular formula C25H19F2NO5S and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID70134578
Molecular FormulaC25H19F2NO5S
Molecular Weight483.49 g/mol
Exact Mass483.10
IUPAC Name1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(O)CCC3)ccc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
InChIInChI=1S/C25H19F2NO5S/c1-33-23-14(20-9-12-3-2-4-19(29)24(12)34-20)6-7-15-21(23)28(11-16(22(15)30)25(31)32)18-8-5-13(26)10-17(18)27/h5-11,19,29H,2-4H2,1H3,(H,31,32)
InChIKeyDFABSOCKABYSRO-UHFFFAOYSA-N
XLogP5.07
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59889014
ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59888888
1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70125673
1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70137259
1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59889279
1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 70137258
7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139765661
7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10296898
ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 59888998
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69019901
1-cyclopropyl-8-methoxy-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70135764

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 70134578) is 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(O)CCC3)ccc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.
What is the InChIKey of 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DFABSOCKABYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5S/c1-33-23-14(20-9-12-3-2-4-19(29)24(12)34-20)6-7-15-21(23)28(11-16(22(15)30)25(31)32)18-8-5-13(26)10-17(18)27/h5-11,19,29H,2-4H2,1H3,(H,31,32).
What are the key properties of 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 483.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70134578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).