ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate

C17H16N2O2S2 — CID 78444362

IUPACethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
SMILESC#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C17H16N2O2S2/c1-4-8-23-16-12(10-18)15(13-7-6-9-22-13)14(11(3)19-16)17(20)21-5-2/h1,6-7,9,14-15H,5,8H2,2-3H3
InChIKeyMRYXVMJRMOOMJP-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.59
Rot. Bonds5

About ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate (PubChem CID 78444362) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
PubChem CID78444362
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Nameethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
SMILESC#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C17H16N2O2S2/c1-4-8-23-16-12(10-18)15(13-7-6-9-22-13)14(11(3)19-16)17(20)21-5-2/h1,6-7,9,14-15H,5,8H2,2-3H3
InChIKeyMRYXVMJRMOOMJP-UHFFFAOYSA-N
XLogP3.59
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate (CID 78444362) is ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate is C#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)C(C)=N1.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is MRYXVMJRMOOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-4-8-23-16-12(10-18)15(13-7-6-9-22-13)14(11(3)19-16)17(20)21-5-2/h1,6-7,9,14-15H,5,8H2,2-3H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 78444362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).