2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile

C18H12N4S2 — CID 139147740

IUPAC2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile
SMILESC[C@]1(c2cccs2)CC(c2cccs2)=C(C#N)C(=C(C#N)C#N)N1
InChIInChI=1S/C18H12N4S2/c1-18(16-5-3-7-24-16)8-13(15-4-2-6-23-15)14(11-21)17(22-18)12(9-19)10-20/h2-7,22H,8H2,1H3/t18-/m1/s1
InChIKeyHLKANFKOOWUNDF-GOSISDBHSA-N
MW348.46 g/mol
LogP4.30
Rot. Bonds2

About 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile

2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile (PubChem CID 139147740) has the molecular formula C18H12N4S2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile
PubChem CID139147740
Molecular FormulaC18H12N4S2
Molecular Weight348.46 g/mol
Exact Mass348.05
IUPAC Name2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile
SMILESC[C@]1(c2cccs2)CC(c2cccs2)=C(C#N)C(=C(C#N)C#N)N1
InChIInChI=1S/C18H12N4S2/c1-18(16-5-3-7-24-16)8-13(15-4-2-6-23-15)14(11-21)17(22-18)12(9-19)10-20/h2-7,22H,8H2,1H3/t18-/m1/s1
InChIKeyHLKANFKOOWUNDF-GOSISDBHSA-N
XLogP4.30
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile?
The IUPAC name of 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile (CID 139147740) is 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile is C[C@]1(c2cccs2)CC(c2cccs2)=C(C#N)C(=C(C#N)C#N)N1.
What is the InChIKey of 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile?
The InChIKey is HLKANFKOOWUNDF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H12N4S2/c1-18(16-5-3-7-24-16)8-13(15-4-2-6-23-15)14(11-21)17(22-18)12(9-19)10-20/h2-7,22H,8H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile?
2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile has a molecular weight of 348.46 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5-cyano-2-methyl-2,4-dithiophen-2-yl-1,3-dihydropyridin-6-ylidene]propanedinitrile is sourced from PubChem (CID 139147740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).