2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid

C14H10N2O4S — CID 42639238

IUPAC2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2c(sc3ccccc32)c1O
InChIInChI=1S/C14H10N2O4S/c17-10(18)6-16-14(20)11-12(19)13-8(5-15-11)7-3-1-2-4-9(7)21-13/h1-5,19H,6H2,(H,16,20)(H,17,18)
InChIKeyQKEVULVEOLNMPY-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.97
Rot. Bonds3

About 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid

2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (PubChem CID 42639238) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
PubChem CID42639238
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2c(sc3ccccc32)c1O
InChIInChI=1S/C14H10N2O4S/c17-10(18)6-16-14(20)11-12(19)13-8(5-15-11)7-3-1-2-4-9(7)21-13/h1-5,19H,6H2,(H,16,20)(H,17,18)
InChIKeyQKEVULVEOLNMPY-UHFFFAOYSA-N
XLogP1.97
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (CID 42639238) is 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1ncc2c(sc3ccccc32)c1O.
What is the InChIKey of 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The InChIKey is QKEVULVEOLNMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-10(18)6-16-14(20)11-12(19)13-8(5-15-11)7-3-1-2-4-9(7)21-13/h1-5,19H,6H2,(H,16,20)(H,17,18).
What are the key properties of 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid has a molecular weight of 302.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 42639238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).