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

C17H13FN2O3S — CID 734299

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccc(F)cc2)sc2c1CCC2
InChIInChI=1S/C17H13FN2O3S/c18-11-6-4-10(5-7-11)17(22)23-9-15(21)20-16-13(8-19)12-2-1-3-14(12)24-16/h4-7H,1-3,9H2,(H,20,21)
InChIKeyWQZFOXJLYUBXBX-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.04
Rot. Bonds4

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

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate (PubChem CID 734299) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
PubChem CID734299
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccc(F)cc2)sc2c1CCC2
InChIInChI=1S/C17H13FN2O3S/c18-11-6-4-10(5-7-11)17(22)23-9-15(21)20-16-13(8-19)12-2-1-3-14(12)24-16/h4-7H,1-3,9H2,(H,20,21)
InChIKeyWQZFOXJLYUBXBX-UHFFFAOYSA-N
XLogP3.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.04
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-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2099546
ethyl 2-[(phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 707535
3-Methyl-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 1092078
ethyl 2-{[(2E)-3-(4-isopropylphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1567572
Methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1247360
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2240074
4-Methyl-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 1820000
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 2511408
Isopropyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 903750
Ethyl 2-(benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 391238
ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 675218
Ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 716236

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-fluorobenzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate (CID 734299) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate is N#Cc1c(NC(=O)COC(=O)c2ccc(F)cc2)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is WQZFOXJLYUBXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-11-6-4-10(5-7-11)17(22)23-9-15(21)20-16-13(8-19)12-2-1-3-14(12)24-16/h4-7H,1-3,9H2,(H,20,21).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 344.37 g/mol, XLogP of 3.04, 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-fluorobenzoate is sourced from PubChem (CID 734299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).