4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid

C13H13N3O3S — CID 82901552

IUPAC4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C13H13N3O3S/c17-12(16-3-4-20-7-11(16)13(18)19)8-1-2-9-6-14-15-10(9)5-8/h1-2,5-6,11H,3-4,7H2,(H,14,15)(H,18,19)
InChIKeyQQKQIGSGAQRSDB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.21
Rot. Bonds2

About 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid

4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901552) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82901552
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C13H13N3O3S/c17-12(16-3-4-20-7-11(16)13(18)19)8-1-2-9-6-14-15-10(9)5-8/h1-2,5-6,11H,3-4,7H2,(H,14,15)(H,18,19)
InChIKeyQQKQIGSGAQRSDB-UHFFFAOYSA-N
XLogP1.21
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid (CID 82901552) is 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1ccc2cn[nH]c2c1.
What is the InChIKey of 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QQKQIGSGAQRSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-12(16-3-4-20-7-11(16)13(18)19)8-1-2-9-6-14-15-10(9)5-8/h1-2,5-6,11H,3-4,7H2,(H,14,15)(H,18,19).
What are the key properties of 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid?
4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).