ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C21H19FN2O2S2 — CID 1005371

IUPACethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc(F)cc2)=C(C#N)[C@@H]1c1cccs1
InChIInChI=1S/C21H19FN2O2S2/c1-3-26-21(25)18-13(2)24-20(28-12-14-6-8-15(22)9-7-14)16(11-23)19(18)17-5-4-10-27-17/h4-10,19,24H,3,12H2,1-2H3/t19-/m1/s1
InChIKeyFVBBPFAGEHEDIS-LJQANCHMSA-N
MW414.53 g/mol
LogP5.08
Rot. Bonds6

About ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 1005371) has the molecular formula C21H19FN2O2S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID1005371
Molecular FormulaC21H19FN2O2S2
Molecular Weight414.53 g/mol
Exact Mass414.09
IUPAC Nameethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc(F)cc2)=C(C#N)[C@@H]1c1cccs1
InChIInChI=1S/C21H19FN2O2S2/c1-3-26-21(25)18-13(2)24-20(28-12-14-6-8-15(22)9-7-14)16(11-23)19(18)17-5-4-10-27-17/h4-10,19,24H,3,12H2,1-2H3/t19-/m1/s1
InChIKeyFVBBPFAGEHEDIS-LJQANCHMSA-N
XLogP5.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1398520
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538
prop-2-enyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28593843
ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 29093597
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
ethyl 5-cyano-2-methyl-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 658126
ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 171987346
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869147

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 1005371) is ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCc2ccc(F)cc2)=C(C#N)[C@@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FVBBPFAGEHEDIS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19FN2O2S2/c1-3-26-21(25)18-13(2)24-20(28-12-14-6-8-15(22)9-7-14)16(11-23)19(18)17-5-4-10-27-17/h4-10,19,24H,3,12H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 1005371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).