4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid

C18H21N3O3S — CID 138029068

IUPAC4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid
SMILESCN(C)c1cc(C(=O)NC2(C(=O)O)CCSCC2)nc2ccccc12
InChIInChI=1S/C18H21N3O3S/c1-21(2)15-11-14(19-13-6-4-3-5-12(13)15)16(22)20-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXAOHLTVSELDUPH-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.38
Rot. Bonds4

About 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid

4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid (PubChem CID 138029068) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid
PubChem CID138029068
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid
SMILESCN(C)c1cc(C(=O)NC2(C(=O)O)CCSCC2)nc2ccccc12
InChIInChI=1S/C18H21N3O3S/c1-21(2)15-11-14(19-13-6-4-3-5-12(13)15)16(22)20-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXAOHLTVSELDUPH-UHFFFAOYSA-N
XLogP2.38
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 166184609
(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid
CID 129366515
1-[(4-chloroquinoline-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81165272
4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
CID 120531087
1-(quinoline-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712404
4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
CID 120531154
4-(dimethylamino)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]quinoline-2-carboxamide
CID 124737653
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-4-(dimethylamino)quinoline-2-carboxamide
CID 124877575
[2,2-bis(methoxymethyl)azetidin-1-yl]-[4-(dimethylamino)quinolin-2-yl]methanone
CID 166318436
4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid
CID 120531150
(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid
CID 125136862
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid (CID 138029068) is 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid is CN(C)c1cc(C(=O)NC2(C(=O)O)CCSCC2)nc2ccccc12.
What is the InChIKey of 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid?
The InChIKey is XAOHLTVSELDUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-21(2)15-11-14(19-13-6-4-3-5-12(13)15)16(22)20-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid?
4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 138029068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).