[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H18N2O5S2 — CID 46629518

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H18N2O5S2/c1-10(24-17(21)15-8-11-4-2-7-14(11)25-15)16(20)19-12-5-3-6-13(9-12)26(18,22)23/h3,5-6,8-10H,2,4,7H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyBLRFITUUSAYESA-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.07
Rot. Bonds5

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

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 46629518) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID46629518
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H18N2O5S2/c1-10(24-17(21)15-8-11-4-2-7-14(11)25-15)16(20)19-12-5-3-6-13(9-12)26(18,22)23/h3,5-6,8-10H,2,4,7H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyBLRFITUUSAYESA-UHFFFAOYSA-N
XLogP2.07
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238843
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732520
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16505572
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 42977472
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773779

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 46629518) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is BLRFITUUSAYESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-10(24-17(21)15-8-11-4-2-7-14(11)25-15)16(20)19-12-5-3-6-13(9-12)26(18,22)23/h3,5-6,8-10H,2,4,7H2,1H3,(H,19,20)(H2,18,22,23).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 46629518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).