2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C11H12N2O4S — CID 142049270

IUPAC2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C11H12N2O4S/c1-5(14)9(15)13-10-8(11(16)17)6-2-3-12-4-7(6)18-10/h12H,2-4H2,1H3,(H,13,15)(H,16,17)
InChIKeyBOILFNQNTBUHKF-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.62
Rot. Bonds3

About 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 142049270) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID142049270
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C11H12N2O4S/c1-5(14)9(15)13-10-8(11(16)17)6-2-3-12-4-7(6)18-10/h12H,2-4H2,1H3,(H,13,15)(H,16,17)
InChIKeyBOILFNQNTBUHKF-UHFFFAOYSA-N
XLogP0.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone
CID 142107248
2-(methylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 70843901
N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 2814699
2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 101372178
2-[(3,5-dichlorophenyl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 71080269
6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 58954553
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 2-(1H-pyrazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 43599773
N-(3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-oxoacetamide
CID 156883419
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 63283108
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 142049270) is 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is CC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2.
What is the InChIKey of 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is BOILFNQNTBUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-5(14)9(15)13-10-8(11(16)17)6-2-3-12-4-7(6)18-10/h12H,2-4H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 142049270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).