2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C13H14N2O4S — CID 83193161

IUPAC2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C1CC(C(=O)Nc2sc3c(c2C(=O)O)CCC3)CN1
InChIInChI=1S/C13H14N2O4S/c16-9-4-6(5-14-9)11(17)15-12-10(13(18)19)7-2-1-3-8(7)20-12/h6H,1-5H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDQQYZJSLEPBYPX-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.01
Rot. Bonds3

About 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 83193161) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID83193161
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C1CC(C(=O)Nc2sc3c(c2C(=O)O)CCC3)CN1
InChIInChI=1S/C13H14N2O4S/c16-9-4-6(5-14-9)11(17)15-12-10(13(18)19)7-2-1-3-8(7)20-12/h6H,1-5H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDQQYZJSLEPBYPX-UHFFFAOYSA-N
XLogP1.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

2-[(6-oxopiperidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83192324
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 79157467
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 107000334
2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83136701
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 83193161) is 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C1CC(C(=O)Nc2sc3c(c2C(=O)O)CCC3)CN1.
What is the InChIKey of 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is DQQYZJSLEPBYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-9-4-6(5-14-9)11(17)15-12-10(13(18)19)7-2-1-3-8(7)20-12/h6H,1-5H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 83193161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).