1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C24H25NO5S — CID 70126795

IUPAC1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCC(C)(C)C3O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H25NO5S/c1-24(2)9-8-17-15(22(24)27)10-18(31-17)13-6-7-14-19(21(13)30-3)25(12-4-5-12)11-16(20(14)26)23(28)29/h6-7,10-12,22,27H,4-5,8-9H2,1-3H3,(H,28,29)
InChIKeyQJRHPGJIYKZNAD-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.78
Rot. Bonds4

About 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70126795) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID70126795
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCC(C)(C)C3O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H25NO5S/c1-24(2)9-8-17-15(22(24)27)10-18(31-17)13-6-7-14-19(21(13)30-3)25(12-4-5-12)11-16(20(14)26)23(28)29/h6-7,10-12,22,27H,4-5,8-9H2,1-3H3,(H,28,29)
InChIKeyQJRHPGJIYKZNAD-UHFFFAOYSA-N
XLogP4.78
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-8-methoxy-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70135764
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70114624
1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70136768
7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70137465
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
7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126157
7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70128479
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
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
CID 70135130
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-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10282068

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCC(C)(C)C3O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QJRHPGJIYKZNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-24(2)9-8-17-15(22(24)27)10-18(31-17)13-6-7-14-19(21(13)30-3)25(12-4-5-12)11-16(20(14)26)23(28)29/h6-7,10-12,22,27H,4-5,8-9H2,1-3H3,(H,28,29).
What are the key properties of 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 439.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70126795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).