(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid

C14H13N3O3S — CID 129366515

IUPAC(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid
SMILESO=C(N[C@]1(C(=O)O)CCSC1)c1cnc2ccccc2n1
InChIInChI=1S/C14H13N3O3S/c18-12(17-14(13(19)20)5-6-21-8-14)11-7-15-9-3-1-2-4-10(9)16-11/h1-4,7H,5-6,8H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyQDKWBKOZWHRGRT-CQSZACIVSA-N
MW303.34 g/mol
LogP1.32
Rot. Bonds3

About (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid

(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid (PubChem CID 129366515) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid
PubChem CID129366515
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid
SMILESO=C(N[C@]1(C(=O)O)CCSC1)c1cnc2ccccc2n1
InChIInChI=1S/C14H13N3O3S/c18-12(17-14(13(19)20)5-6-21-8-14)11-7-15-9-3-1-2-4-10(9)16-11/h1-4,7H,5-6,8H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyQDKWBKOZWHRGRT-CQSZACIVSA-N
XLogP1.32
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid
CID 138029068
3-(pyridazine-4-carbonylamino)thiolane-3-carboxylic acid
CID 112555181
4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
CID 120531087
2-[4-(quinoxaline-2-carbonylamino)oxan-4-yl]acetic acid
CID 119214947
N-(4-pyrimidin-2-yloxan-4-yl)quinoxaline-2-carboxamide
CID 138024799
1-(quinoline-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712404
(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid
CID 125136862
1-[(4-chloroquinoline-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81165272
N-cyclooctylquinoxaline-2-carboxamide
CID 22136387
3-methyl-3-(quinoxaline-2-carbonylamino)butanoic acid
CID 64670341
N-[[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 112799416
3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
CID 120531493

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid (CID 129366515) is (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid is O=C(N[C@]1(C(=O)O)CCSC1)c1cnc2ccccc2n1.
What is the InChIKey of (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid?
The InChIKey is QDKWBKOZWHRGRT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-12(17-14(13(19)20)5-6-21-8-14)11-7-15-9-3-1-2-4-10(9)16-11/h1-4,7H,5-6,8H2,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid?
(3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(quinoxaline-2-carbonylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 129366515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).