(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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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).