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

C19H19NO4S — CID 7291871

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C19H19NO4S/c1-2-18(22)20-14-8-6-12(7-9-14)15(21)11-24-19(23)17-10-13-4-3-5-16(13)25-17/h6-10H,2-5,11H2,1H3,(H,20,22)
InChIKeyCWWHWAYGNKHCSQ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.62
Rot. Bonds6

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

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7291871) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7291871
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C19H19NO4S/c1-2-18(22)20-14-8-6-12(7-9-14)15(21)11-24-19(23)17-10-13-4-3-5-16(13)25-17/h6-10H,2-5,11H2,1H3,(H,20,22)
InChIKeyCWWHWAYGNKHCSQ-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2572720
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363483
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801042
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16556419
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352121
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7291871) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CCC3)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is CWWHWAYGNKHCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-18(22)20-14-8-6-12(7-9-14)15(21)11-24-19(23)17-10-13-4-3-5-16(13)25-17/h6-10H,2-5,11H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 3.62, 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-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7291871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).