1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid

C21H17NO5S — CID 70137424

IUPAC1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCC3=O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H17NO5S/c1-27-20-11(17-8-13-15(23)6-7-16(13)28-17)4-5-12-18(20)22(10-2-3-10)9-14(19(12)24)21(25)26/h4-5,8-10H,2-3,6-7H2,1H3,(H,25,26)
InChIKeyAOYCMTVLLXQMJO-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.90
Rot. Bonds4

About 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid (PubChem CID 70137424) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
PubChem CID70137424
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCC3=O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H17NO5S/c1-27-20-11(17-8-13-15(23)6-7-16(13)28-17)4-5-12-18(20)22(10-2-3-10)9-14(19(12)24)21(25)26/h4-5,8-10H,2-3,6-7H2,1H3,(H,25,26)
InChIKeyAOYCMTVLLXQMJO-UHFFFAOYSA-N
XLogP3.90
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

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
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-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126795
7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70128479
ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
CID 59889280
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
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
ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889074
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-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 142063099
7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70137465

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid (CID 70137424) is 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCC3=O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid?
The InChIKey is AOYCMTVLLXQMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-27-20-11(17-8-13-15(23)6-7-16(13)28-17)4-5-12-18(20)22(10-2-3-10)9-14(19(12)24)21(25)26/h4-5,8-10H,2-3,6-7H2,1H3,(H,25,26).
What are the key properties of 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid?
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid has a molecular weight of 395.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 70137424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).