[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate

C19H17FN2O4S — CID 71954210

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1c(NC(=O)COC(=O)C=Cc2ccccc2F)sc2c1CCC2
InChIInChI=1S/C19H17FN2O4S/c20-13-6-2-1-4-11(13)8-9-16(24)26-10-15(23)22-19-17(18(21)25)12-5-3-7-14(12)27-19/h1-2,4,6,8-9H,3,5,7,10H2,(H2,21,25)(H,22,23)
InChIKeyUYKLZCJPCIPBAK-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.67
Rot. Bonds6

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate (PubChem CID 71954210) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
PubChem CID71954210
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1c(NC(=O)COC(=O)C=Cc2ccccc2F)sc2c1CCC2
InChIInChI=1S/C19H17FN2O4S/c20-13-6-2-1-4-11(13)8-9-16(24)26-10-15(23)22-19-17(18(21)25)12-5-3-7-14(12)27-19/h1-2,4,6,8-9H,3,5,7,10H2,(H2,21,25)(H,22,23)
InChIKeyUYKLZCJPCIPBAK-UHFFFAOYSA-N
XLogP2.67
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739751
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973970
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021285
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549938
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358772
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 42965172
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 3916794
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020945
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate (CID 71954210) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate is NC(=O)c1c(NC(=O)COC(=O)C=Cc2ccccc2F)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is UYKLZCJPCIPBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c20-13-6-2-1-4-11(13)8-9-16(24)26-10-15(23)22-19-17(18(21)25)12-5-3-7-14(12)27-19/h1-2,4,6,8-9H,3,5,7,10H2,(H2,21,25)(H,22,23).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 71954210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).