[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C22H26N2O6S2 — CID 16505614

IUPAC[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C22H26N2O6S2/c1-29-18-9-8-16(32(27,28)24-10-3-2-4-11-24)13-17(18)23-21(25)14-30-22(26)20-12-15-6-5-7-19(15)31-20/h8-9,12-13H,2-7,10-11,14H2,1H3,(H,23,25)
InChIKeyQELWJLABOPFYSU-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.22
Rot. Bonds7

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

[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 16505614) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID16505614
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C22H26N2O6S2/c1-29-18-9-8-16(32(27,28)24-10-3-2-4-11-24)13-17(18)23-21(25)14-30-22(26)20-12-15-6-5-7-19(15)31-20/h8-9,12-13H,2-7,10-11,14H2,1H3,(H,23,25)
InChIKeyQELWJLABOPFYSU-UHFFFAOYSA-N
XLogP3.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4655911
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522329
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
trans-[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777147
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502994
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-(2-methoxyphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92673181

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 16505614) is [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is QELWJLABOPFYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-29-18-9-8-16(32(27,28)24-10-3-2-4-11-24)13-17(18)23-21(25)14-30-22(26)20-12-15-6-5-7-19(15)31-20/h8-9,12-13H,2-7,10-11,14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16505614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).