ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate

C23H20F3N3O4S — CID 2941095

IUPACethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
InChIInChI=1S/C23H20F3N3O4S/c1-3-32-18(30)12-34-22-16(11-27)20(17-8-5-9-33-17)19(13(2)28-22)21(31)29-15-7-4-6-14(10-15)23(24,25)26/h4-10,20,28H,3,12H2,1-2H3,(H,29,31)
InChIKeyHWTSOEJGRMDABW-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.93
Rot. Bonds7

About ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate

ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 2941095) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID2941095
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Nameethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
InChIInChI=1S/C23H20F3N3O4S/c1-3-32-18(30)12-34-22-16(11-27)20(17-8-5-9-33-17)19(13(2)28-22)21(31)29-15-7-4-6-14(10-15)23(24,25)26/h4-10,20,28H,3,12H2,1-2H3,(H,29,31)
InChIKeyHWTSOEJGRMDABW-UHFFFAOYSA-N
XLogP4.93
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 2941095) is ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1.
What is the InChIKey of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is HWTSOEJGRMDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-3-32-18(30)12-34-22-16(11-27)20(17-8-5-9-33-17)19(13(2)28-22)21(31)29-15-7-4-6-14(10-15)23(24,25)26/h4-10,20,28H,3,12H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 491.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2941095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).