2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C10H9N3O4S — CID 107409425

IUPAC2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH][nH]c2=O)sc2c1CCC2
InChIInChI=1S/C10H9N3O4S/c14-8(15)6-4-2-1-3-5(4)18-7(6)13-9(16)11-12-10(13)17/h1-3H2,(H,11,16)(H,12,17)(H,14,15)
InChIKeyLFOSJMQMAADXLH-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.10
Rot. Bonds2

About 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 107409425) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID107409425
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH][nH]c2=O)sc2c1CCC2
InChIInChI=1S/C10H9N3O4S/c14-8(15)6-4-2-1-3-5(4)18-7(6)13-9(16)11-12-10(13)17/h1-3H2,(H,11,16)(H,12,17)(H,14,15)
InChIKeyLFOSJMQMAADXLH-UHFFFAOYSA-N
XLogP0.10
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 101372178
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
2-(tetrazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 122171945
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388917
2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
CID 101372177
2-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388911
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
2-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3255306
2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 79157467
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4261508

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 107409425) is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH][nH]c2=O)sc2c1CCC2.
What is the InChIKey of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is LFOSJMQMAADXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c14-8(15)6-4-2-1-3-5(4)18-7(6)13-9(16)11-12-10(13)17/h1-3H2,(H,11,16)(H,12,17)(H,14,15).
What are the key properties of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 107409425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).