(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid

C15H14N2O4S — CID 125136862

IUPAC(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid
SMILESO=C(N[C@@]1(C(=O)O)CCSC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H14N2O4S/c18-12-10-4-2-1-3-9(10)7-11(16-12)13(19)17-15(14(20)21)5-6-22-8-15/h1-4,7H,5-6,8H2,(H,16,18)(H,17,19)(H,20,21)/t15-/m0/s1
InChIKeyDINZGFIFQMDUNR-HNNXBMFYSA-N
MW318.35 g/mol
LogP1.22
Rot. Bonds3

About (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid

(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 125136862) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID125136862
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid
SMILESO=C(N[C@@]1(C(=O)O)CCSC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H14N2O4S/c18-12-10-4-2-1-3-9(10)7-11(16-12)13(19)17-15(14(20)21)5-6-22-8-15/h1-4,7H,5-6,8H2,(H,16,18)(H,17,19)(H,20,21)/t15-/m0/s1
InChIKeyDINZGFIFQMDUNR-HNNXBMFYSA-N
XLogP1.22
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid (CID 125136862) is (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid is O=C(N[C@@]1(C(=O)O)CCSC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is DINZGFIFQMDUNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-12-10-4-2-1-3-9(10)7-11(16-12)13(19)17-15(14(20)21)5-6-22-8-15/h1-4,7H,5-6,8H2,(H,16,18)(H,17,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid?
(3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125136862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).