[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate

C21H22N2O3S — CID 2240074

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)14-9-7-13(8-10-14)20(25)26-12-18(24)23-19-16(11-22)15-5-4-6-17(15)27-19/h7-10H,4-6,12H2,1-3H3,(H,23,24)
InChIKeyAIULKYHSYOLDON-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.20
Rot. Bonds4

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2240074) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2240074
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)14-9-7-13(8-10-14)20(25)26-12-18(24)23-19-16(11-22)15-5-4-6-17(15)27-19/h7-10H,4-6,12H2,1-3H3,(H,23,24)
InChIKeyAIULKYHSYOLDON-UHFFFAOYSA-N
XLogP4.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate with MolForge

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Related Compounds

ethyl 2-[(phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 707535
Ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 978583
4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 734299
3-Methyl-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 1092078
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 2084659
ethyl 2-{[(2E)-3-(4-isopropylphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1567572
methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 6218006
Ethyl 4-cyano-3-methyl-5-(2-methylbenzamido)thiophene-2-carboxylate
CID 903392
4-Methyl-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 1820000
Ethyl 5-(4-(tert-butyl)benzamido)-4-cyano-3-methylthiophene-2-carboxylate
CID 1219746
Ethyl 2-(benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 391238
Methyl 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylate
CID 1000246

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate (CID 2240074) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is AIULKYHSYOLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-21(2,3)14-9-7-13(8-10-14)20(25)26-12-18(24)23-19-16(11-22)15-5-4-6-17(15)27-19/h7-10H,4-6,12H2,1-3H3,(H,23,24).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 382.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2240074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).