[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C21H24N2O5S2 — CID 4655911

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24N2O5S2/c24-20(14-28-21(25)19-12-15-6-4-9-18(15)29-19)22-16-7-5-8-17(13-16)30(26,27)23-10-2-1-3-11-23/h5,7-8,12-13H,1-4,6,9-11,14H2,(H,22,24)
InChIKeyOTCFFOFBOWYJFE-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.21
Rot. Bonds6

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4655911) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4655911
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24N2O5S2/c24-20(14-28-21(25)19-12-15-6-4-9-18(15)29-19)22-16-7-5-8-17(13-16)30(26,27)23-10-2-1-3-11-23/h5,7-8,12-13H,1-4,6,9-11,14H2,(H,22,24)
InChIKeyOTCFFOFBOWYJFE-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505614
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-(3-methylsulfanylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238986
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3292560
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4655911) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is OTCFFOFBOWYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c24-20(14-28-21(25)19-12-15-6-4-9-18(15)29-19)22-16-7-5-8-17(13-16)30(26,27)23-10-2-1-3-11-23/h5,7-8,12-13H,1-4,6,9-11,14H2,(H,22,24).
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4655911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).