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

C17H16FNO3S — CID 675218

IUPACethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC2
InChIInChI=1S/C17H16FNO3S/c1-2-22-17(21)14-11-7-5-9-13(11)23-16(14)19-15(20)10-6-3-4-8-12(10)18/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyISJJTDAMKHRHHP-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.80
Rot. Bonds4

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

ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 675218) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID675218
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC2
InChIInChI=1S/C17H16FNO3S/c1-2-22-17(21)14-11-7-5-9-13(11)23-16(14)19-15(20)10-6-3-4-8-12(10)18/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyISJJTDAMKHRHHP-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 675218) is ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ISJJTDAMKHRHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-2-22-17(21)14-11-7-5-9-13(11)23-16(14)19-15(20)10-6-3-4-8-12(10)18/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 675218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).