[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H16N2O4S — CID 4854898

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C17H16N2O4S/c18-16(21)10-4-6-12(7-5-10)19-15(20)9-23-17(22)14-8-11-2-1-3-13(11)24-14/h4-8H,1-3,9H2,(H2,18,21)(H,19,20)
InChIKeyCPBRKBAJKVSYHF-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.13
Rot. Bonds5

About [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4854898) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4854898
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C17H16N2O4S/c18-16(21)10-4-6-12(7-5-10)19-15(20)9-23-17(22)14-8-11-2-1-3-13(11)24-14/h4-8H,1-3,9H2,(H2,18,21)(H,19,20)
InChIKeyCPBRKBAJKVSYHF-UHFFFAOYSA-N
XLogP2.13
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2099546
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 9460276
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031
3-Methyl-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 1092078
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)benzoate
CID 2348924
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
2-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4854898) is [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is CPBRKBAJKVSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c18-16(21)10-4-6-12(7-5-10)19-15(20)9-23-17(22)14-8-11-2-1-3-13(11)24-14/h4-8H,1-3,9H2,(H2,18,21)(H,19,20).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4854898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).