4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid

C16H15ClN2O3S — CID 120531087

IUPAC4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc2ccc(Cl)cc2n1
InChIInChI=1S/C16H15ClN2O3S/c17-11-3-1-10-2-4-12(18-13(10)9-11)14(20)19-16(15(21)22)5-7-23-8-6-16/h1-4,9H,5-8H2,(H,19,20)(H,21,22)
InChIKeyLEDPSJCNSKOLIY-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.97
Rot. Bonds3

About 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid

4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid (PubChem CID 120531087) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
PubChem CID120531087
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc2ccc(Cl)cc2n1
InChIInChI=1S/C16H15ClN2O3S/c17-11-3-1-10-2-4-12(18-13(10)9-11)14(20)19-16(15(21)22)5-7-23-8-6-16/h1-4,9H,5-8H2,(H,19,20)(H,21,22)
InChIKeyLEDPSJCNSKOLIY-UHFFFAOYSA-N
XLogP2.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(quinoline-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712404
4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid
CID 138029068
4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
CID 120531229
(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid
CID 129366515
7-chloro-N-cyclopentylquinoline-2-carboxamide
CID 110490278
2-[(7-chloroquinoline-2-carbonyl)amino]propanoic acid
CID 110490256
1-[(4-chloroquinoline-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81165272
N-(1-amino-2-methylpropan-2-yl)-7-chloroquinoline-2-carboxamide;dihydrochloride
CID 119522739
(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid
CID 125148475
4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
CID 120531154
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
1-[(5-chloro-2-iodobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 103925830

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid (CID 120531087) is 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid is O=C(NC1(C(=O)O)CCSCC1)c1ccc2ccc(Cl)cc2n1.
What is the InChIKey of 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid?
The InChIKey is LEDPSJCNSKOLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-11-3-1-10-2-4-12(18-13(10)9-11)14(20)19-16(15(21)22)5-7-23-8-6-16/h1-4,9H,5-8H2,(H,19,20)(H,21,22).
What are the key properties of 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid?
4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid has a molecular weight of 350.83 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).