ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H20FN3O3S — CID 59306308

IUPACethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cc(F)ccc3C)c2C#N)C1
InChIInChI=1S/C21H20FN3O3S/c1-3-28-21(27)25-9-8-16-17(11-23)20(29-18(16)12-25)24-19(26)7-5-14-10-15(22)6-4-13(14)2/h4-7,10H,3,8-9,12H2,1-2H3,(H,24,26)/b7-5+
InChIKeyYLGXQTXBODNYEY-FNORWQNLSA-N
MW413.47 g/mol
LogP4.23
Rot. Bonds4

About ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306308) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID59306308
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Nameethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cc(F)ccc3C)c2C#N)C1
InChIInChI=1S/C21H20FN3O3S/c1-3-28-21(27)25-9-8-16-17(11-23)20(29-18(16)12-25)24-19(26)7-5-14-10-15(22)6-4-13(14)2/h4-7,10H,3,8-9,12H2,1-2H3,(H,24,26)/b7-5+
InChIKeyYLGXQTXBODNYEY-FNORWQNLSA-N
XLogP4.23
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306308) is ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cc(F)ccc3C)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is YLGXQTXBODNYEY-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-28-21(27)25-9-8-16-17(11-23)20(29-18(16)12-25)24-19(26)7-5-14-10-15(22)6-4-13(14)2/h4-7,10H,3,8-9,12H2,1-2H3,(H,24,26)/b7-5+.
What are the key properties of ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59306308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).