methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C13H11NO4S — CID 7456257

IUPACmethyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)C=CC2=O)sc2c1CCC2
InChIInChI=1S/C13H11NO4S/c1-18-13(17)11-7-3-2-4-8(7)19-12(11)14-9(15)5-6-10(14)16/h5-6H,2-4H2,1H3
InChIKeyLOFISIOQFTYBLT-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 7456257) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID7456257
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namemethyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)C=CC2=O)sc2c1CCC2
InChIInChI=1S/C13H11NO4S/c1-18-13(17)11-7-3-2-4-8(7)19-12(11)14-9(15)5-6-10(14)16/h5-6H,2-4H2,1H3
InChIKeyLOFISIOQFTYBLT-UHFFFAOYSA-N
XLogP1.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98273735
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 98233742
methyl 2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 7106430
methyl 1-(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693353
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 155389572
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2879508
methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 61354175
methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1251039
methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1250420
ethyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
methyl 2-[(3R,3aS,6aR)-2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1188626

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 7456257) is methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(N2C(=O)C=CC2=O)sc2c1CCC2.
What is the InChIKey of methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is LOFISIOQFTYBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-13(17)11-7-3-2-4-8(7)19-12(11)14-9(15)5-6-10(14)16/h5-6H,2-4H2,1H3.
What are the key properties of methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).