ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C17H18N2O2S2 — CID 973724

IUPACethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CC[C@]1(C#N)C(=S)NC(C)=C(C(=O)OCC)[C@@H]1c1cccs1
InChIInChI=1S/C17H18N2O2S2/c1-4-8-17(10-18)14(12-7-6-9-23-12)13(15(20)21-5-2)11(3)19-16(17)22/h4,6-7,9,14H,1,5,8H2,2-3H3,(H,19,22)/t14-,17+/m0/s1
InChIKeyOBNQAGAKVGGLCA-WMLDXEAASA-N
MW346.48 g/mol
LogP3.69
Rot. Bonds5

About ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 973724) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID973724
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Nameethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CC[C@]1(C#N)C(=S)NC(C)=C(C(=O)OCC)[C@@H]1c1cccs1
InChIInChI=1S/C17H18N2O2S2/c1-4-8-17(10-18)14(12-7-6-9-23-12)13(15(20)21-5-2)11(3)19-16(17)22/h4,6-7,9,14H,1,5,8H2,2-3H3,(H,19,22)/t14-,17+/m0/s1
InChIKeyOBNQAGAKVGGLCA-WMLDXEAASA-N
XLogP3.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 973724) is ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CC[C@]1(C#N)C(=S)NC(C)=C(C(=O)OCC)[C@@H]1c1cccs1.
What is the InChIKey of ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OBNQAGAKVGGLCA-WMLDXEAASA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-4-8-17(10-18)14(12-7-6-9-23-12)13(15(20)21-5-2)11(3)19-16(17)22/h4,6-7,9,14H,1,5,8H2,2-3H3,(H,19,22)/t14-,17+/m0/s1.
What are the key properties of ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 973724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).