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

C14H9ClN2O4S — CID 25206050

IUPAC2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O
InChIInChI=1S/C14H9ClN2O4S/c15-13-9-6-3-1-2-4-7(6)22-12(9)11(20)10(17-13)14(21)16-5-8(18)19/h1-4,20H,5H2,(H,16,21)(H,18,19)
InChIKeySUZWDPWTSZJJTB-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.62
Rot. Bonds3

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

2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (PubChem CID 25206050) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
PubChem CID25206050
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC Name2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O
InChIInChI=1S/C14H9ClN2O4S/c15-13-9-6-3-1-2-4-7(6)22-12(9)11(20)10(17-13)14(21)16-5-8(18)19/h1-4,20H,5H2,(H,16,21)(H,18,19)
InChIKeySUZWDPWTSZJJTB-UHFFFAOYSA-N
XLogP2.62
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-Cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639413
2-[(4-Hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639238
2-[(4-Hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639898
2-[[7-Hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845301
2-[[4-Bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845302
2-[[4-Cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845303
2-[[7-Hydroxy-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845305
2-[[7-Hydroxy-2-[2-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845475
2-[[4-Bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845476
2-[[3-(4-Fluorophenyl)-7-hydroxy-4-methylthieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845478
2-[[4-Cyano-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845479
{[2-(4-Fluoro-phenyl)-7-hydroxy-4-methyl-thieno[3,2-c]pyridine-6-carbonyl]-amino}-acetic acid
CID 11845481

Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (CID 25206050) is 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O.
What is the InChIKey of 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The InChIKey is SUZWDPWTSZJJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c15-13-9-6-3-1-2-4-7(6)22-12(9)11(20)10(17-13)14(21)16-5-8(18)19/h1-4,20H,5H2,(H,16,21)(H,18,19).
What are the key properties of 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid has a molecular weight of 336.76 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 25206050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).