ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H19NO3S — CID 707535

IUPACethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C18H19NO3S/c1-2-22-18(21)16-13-9-6-10-14(13)23-17(16)19-15(20)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20)
InChIKeyZBXYRTPFEXLFNO-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.59
Rot. Bonds5

About ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 707535) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID707535
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Nameethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C18H19NO3S/c1-2-22-18(21)16-13-9-6-10-14(13)23-17(16)19-15(20)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20)
InChIKeyZBXYRTPFEXLFNO-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
Thiophene-2
CID 1740847
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 707535) is ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZBXYRTPFEXLFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-22-18(21)16-13-9-6-10-14(13)23-17(16)19-15(20)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 707535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).