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

C27H23F2NO5S — CID 59888888

IUPACethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(OC)c(-c3cc4c(s3)CCCC4O)ccc2c1=O
InChIInChI=1S/C27H23F2NO5S/c1-3-35-27(33)18-13-30(20-10-7-14(28)11-19(20)29)24-16(25(18)32)9-8-15(26(24)34-2)23-12-17-21(31)5-4-6-22(17)36-23/h7-13,21,31H,3-6H2,1-2H3
InChIKeyHSZUUSZRDRCODC-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.55
Rot. Bonds5

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

ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59888888) has the molecular formula C27H23F2NO5S and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID59888888
Molecular FormulaC27H23F2NO5S
Molecular Weight511.55 g/mol
Exact Mass511.13
IUPAC Nameethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(OC)c(-c3cc4c(s3)CCCC4O)ccc2c1=O
InChIInChI=1S/C27H23F2NO5S/c1-3-35-27(33)18-13-30(20-10-7-14(28)11-19(20)29)24-16(25(18)32)9-8-15(26(24)34-2)23-12-17-21(31)5-4-6-22(17)36-23/h7-13,21,31H,3-6H2,1-2H3
InChIKeyHSZUUSZRDRCODC-UHFFFAOYSA-N
XLogP5.55
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
ethyl 7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 59889147
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 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889120
ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889074
ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
CID 59889280
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 142063099
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
ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889160
7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70114624
ethyl 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of 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) is ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(OC)c(-c3cc4c(s3)CCCC4O)ccc2c1=O.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is HSZUUSZRDRCODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5S/c1-3-35-27(33)18-13-30(20-10-7-14(28)11-19(20)29)24-16(25(18)32)9-8-15(26(24)34-2)23-12-17-21(31)5-4-6-22(17)36-23/h7-13,21,31H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59888888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).