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

C21H18F3N3O3S — CID 59306349

IUPACethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)c2C#N)C1
InChIInChI=1S/C21H18F3N3O3S/c1-2-30-20(29)27-9-8-15-16(11-25)19(31-17(15)12-27)26-18(28)7-6-13-4-3-5-14(10-13)21(22,23)24/h3-7,10H,2,8-9,12H2,1H3,(H,26,28)/b7-6+
InChIKeyISAZDVYYZCALDJ-VOTSOKGWSA-N
MW449.45 g/mol
LogP4.81
Rot. Bonds4

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

ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306349) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID59306349
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Nameethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)c2C#N)C1
InChIInChI=1S/C21H18F3N3O3S/c1-2-30-20(29)27-9-8-15-16(11-25)19(31-17(15)12-27)26-18(28)7-6-13-4-3-5-14(10-13)21(22,23)24/h3-7,10H,2,8-9,12H2,1H3,(H,26,28)/b7-6+
InChIKeyISAZDVYYZCALDJ-VOTSOKGWSA-N
XLogP4.81
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.81
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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306349) is ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ISAZDVYYZCALDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-2-30-20(29)27-9-8-15-16(11-25)19(31-17(15)12-27)26-18(28)7-6-13-4-3-5-14(10-13)21(22,23)24/h3-7,10H,2,8-9,12H2,1H3,(H,26,28)/b7-6+.
What are the key properties of ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 4.81, 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-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59306349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).