methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C15H16N2O2S2 — CID 660966

IUPACmethyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C15H16N2O2S2/c1-4-20-14-10(8-16)13(11-6-5-7-21-11)12(9(2)17-14)15(18)19-3/h5-7,13,17H,4H2,1-3H3
InChIKeyDDPGLULWBMIZAR-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.37
Rot. Bonds4

About methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 660966) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID660966
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Namemethyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C15H16N2O2S2/c1-4-20-14-10(8-16)13(11-6-5-7-21-11)12(9(2)17-14)15(18)19-3/h5-7,13,17H,4H2,1-3H3
InChIKeyDDPGLULWBMIZAR-UHFFFAOYSA-N
XLogP3.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 660966) is methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is CCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1.
What is the InChIKey of methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is DDPGLULWBMIZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-4-20-14-10(8-16)13(11-6-5-7-21-11)12(9(2)17-14)15(18)19-3/h5-7,13,17H,4H2,1-3H3.
What are the key properties of methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 660966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).