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

C18H16N2O3S — CID 1092078

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIInChI=1S/C18H16N2O3S/c1-11-4-2-5-12(8-11)18(22)23-10-16(21)20-17-14(9-19)13-6-3-7-15(13)24-17/h2,4-5,8H,3,6-7,10H2,1H3,(H,20,21)
InChIKeyXPNATFHQWVQITL-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.21
Rot. Bonds4

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

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 1092078) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID1092078
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIInChI=1S/C18H16N2O3S/c1-11-4-2-5-12(8-11)18(22)23-10-16(21)20-17-14(9-19)13-6-3-7-15(13)24-17/h2,4-5,8H,3,6-7,10H2,1H3,(H,20,21)
InChIKeyXPNATFHQWVQITL-UHFFFAOYSA-N
XLogP3.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Methyl 4-(3-methylphenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2971567
ethyl 2-[(phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 707535
4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 734299
[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
[2-(4-carbamoylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4854898
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2240074
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
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2365329
[1-[(3-Cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 16373361
Ethyl 5-(4-(tert-butyl)benzamido)-4-cyano-3-methylthiophene-2-carboxylate
CID 1219746

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate (CID 1092078) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is XPNATFHQWVQITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-4-2-5-12(8-11)18(22)23-10-16(21)20-17-14(9-19)13-6-3-7-15(13)24-17/h2,4-5,8H,3,6-7,10H2,1H3,(H,20,21).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 3.21, 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] 3-methylbenzoate is sourced from PubChem (CID 1092078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).