ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate

C24H23NO5S — CID 142063099

IUPACethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCC=C4O)ccc2c1=O
InChIInChI=1S/C24H23NO5S/c1-3-30-24(28)17-12-25(13-7-8-13)21-15(22(17)27)10-9-14(23(21)29-2)20-11-16-18(26)5-4-6-19(16)31-20/h5,9-13,26H,3-4,6-8H2,1-2H3
InChIKeyVGXROTYRIHKCDO-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.10
Rot. Bonds5

About ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 142063099) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID142063099
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Nameethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCC=C4O)ccc2c1=O
InChIInChI=1S/C24H23NO5S/c1-3-30-24(28)17-12-25(13-7-8-13)21-15(22(17)27)10-9-14(23(21)29-2)20-11-16-18(26)5-4-6-19(16)31-20/h5,9-13,26H,3-4,6-8H2,1-2H3
InChIKeyVGXROTYRIHKCDO-UHFFFAOYSA-N
XLogP5.10
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889074
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
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 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
ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889302
7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70128479
1-cyclopropyl-8-methoxy-4-oxo-7-[(4E)-4-pyrrolidin-1-ylimino-6,7-dihydro-5H-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70134052
ethyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889206
3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one
CID 59889068
3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
CID 59889303
1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126795

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate (CID 142063099) is ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCC=C4O)ccc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is VGXROTYRIHKCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-3-30-24(28)17-12-25(13-7-8-13)21-15(22(17)27)10-9-14(23(21)29-2)20-11-16-18(26)5-4-6-19(16)31-20/h5,9-13,26H,3-4,6-8H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 142063099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).