(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid

C15H14ClNO4S — CID 125148475

IUPAC(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid
SMILESO=C(N[C@@]1(C(=O)O)CCSC1)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C15H14ClNO4S/c16-11-1-2-12-9(6-11)5-10(7-21-12)13(18)17-15(14(19)20)3-4-22-8-15/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyKKDJTYDTQIXLTQ-HNNXBMFYSA-N
MW339.80 g/mol
LogP2.19
Rot. Bonds3

About (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid

(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 125148475) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID125148475
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid
SMILESO=C(N[C@@]1(C(=O)O)CCSC1)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C15H14ClNO4S/c16-11-1-2-12-9(6-11)5-10(7-21-12)13(18)17-15(14(19)20)3-4-22-8-15/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyKKDJTYDTQIXLTQ-HNNXBMFYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid with MolForge

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Related Compounds

6-chloro-N-[1-(hydroxymethyl)cyclobutyl]-2H-chromene-3-carboxamide
CID 115878601
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 62514960
6-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2H-chromene-3-carboxamide
CID 103772938
3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
CID 43242074
6-chloro-N-ethoxy-2H-chromene-3-carboxamide
CID 60700765
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069
6-chloro-N-(2,5-difluorophenyl)-2H-chromene-3-carboxamide
CID 24517965
N-(1-amino-1-oxopropan-2-yl)-6-chloro-2H-chromene-3-carboxamide
CID 47014819
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)amino]acetate
CID 43408847
N-(2-bromoprop-2-enyl)-6-chloro-2H-chromene-3-carboxamide
CID 115594500
6-chloro-N-[(2S)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 83059499

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid (CID 125148475) is (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid is O=C(N[C@@]1(C(=O)O)CCSC1)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is KKDJTYDTQIXLTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c16-11-1-2-12-9(6-11)5-10(7-21-12)13(18)17-15(14(19)20)3-4-22-8-15/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid?
(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 339.80 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).