1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid

C24H24N2O5S — CID 173258607

IUPAC1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCON=C1CCc2sc(-c3ccc4c(=O)c(C(=O)O)c(OC)n(C5CC5)c4c3)cc2C1
InChIInChI=1S/C24H24N2O5S/c1-3-31-25-15-5-9-19-14(10-15)12-20(32-19)13-4-8-17-18(11-13)26(16-6-7-16)23(30-2)21(22(17)27)24(28)29/h4,8,11-12,16H,3,5-7,9-10H2,1-2H3,(H,28,29)
InChIKeyFGBHLMRQTNWHBD-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.65
Rot. Bonds6

About 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 173258607) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID173258607
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCON=C1CCc2sc(-c3ccc4c(=O)c(C(=O)O)c(OC)n(C5CC5)c4c3)cc2C1
InChIInChI=1S/C24H24N2O5S/c1-3-31-25-15-5-9-19-14(10-15)12-20(32-19)13-4-8-17-18(11-13)26(16-6-7-16)23(30-2)21(22(17)27)24(28)29/h4,8,11-12,16H,3,5-7,9-10H2,1-2H3,(H,28,29)
InChIKeyFGBHLMRQTNWHBD-UHFFFAOYSA-N
XLogP4.65
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid (CID 173258607) is 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid is CCON=C1CCc2sc(-c3ccc4c(=O)c(C(=O)O)c(OC)n(C5CC5)c4c3)cc2C1.
What is the InChIKey of 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FGBHLMRQTNWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-31-25-15-5-9-19-14(10-15)12-20(32-19)13-4-8-17-18(11-13)26(16-6-7-16)23(30-2)21(22(17)27)24(28)29/h4,8,11-12,16H,3,5-7,9-10H2,1-2H3,(H,28,29).
What are the key properties of 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 452.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl)-2-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 173258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).