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

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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).