2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid

C17H13ClN2O4S — CID 45255966

IUPAC2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccs1)C(=O)O
InChIInChI=1S/C17H13ClN2O4S/c18-10-3-4-13-9(6-10)7-12(16(21)22)15(19-13)20-14(17(23)24)8-11-2-1-5-25-11/h1-7,14H,8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyVYMNQUIYYPMZKA-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.76
Rot. Bonds6

About 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid

2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45255966) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45255966
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccs1)C(=O)O
InChIInChI=1S/C17H13ClN2O4S/c18-10-3-4-13-9(6-10)7-12(16(21)22)15(19-13)20-14(17(23)24)8-11-2-1-5-25-11/h1-7,14H,8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyVYMNQUIYYPMZKA-UHFFFAOYSA-N
XLogP3.76
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255965
2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359553
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565
2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256528
2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357640
2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359244

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid (CID 45255966) is 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccs1)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is VYMNQUIYYPMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c18-10-3-4-13-9(6-10)7-12(16(21)22)15(19-13)20-14(17(23)24)8-11-2-1-5-25-11/h1-7,14H,8H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid?
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 376.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45255966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).