[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C22H19NO4S — CID 7238979

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO4S/c24-21(14-26-22(25)20-13-15-5-4-8-19(15)28-20)23-16-9-11-18(12-10-16)27-17-6-2-1-3-7-17/h1-3,6-7,9-13H,4-5,8,14H2,(H,23,24)
InChIKeySKYKSLSMIQWQCC-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.82
Rot. Bonds6

About [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7238979) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7238979
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO4S/c24-21(14-26-22(25)20-13-15-5-4-8-19(15)28-20)23-16-9-11-18(12-10-16)27-17-6-2-1-3-7-17/h1-3,6-7,9-13H,4-5,8,14H2,(H,23,24)
InChIKeySKYKSLSMIQWQCC-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenoxyanilino)ethyl] 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

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238592
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4590438
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3662189
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(3-methylsulfanylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238986
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291871
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7238979) is [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is SKYKSLSMIQWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c24-21(14-26-22(25)20-13-15-5-4-8-19(15)28-20)23-16-9-11-18(12-10-16)27-17-6-2-1-3-7-17/h1-3,6-7,9-13H,4-5,8,14H2,(H,23,24).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7238979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).