5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile

C18H22N2OS2 — CID 2862343

IUPAC5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
SMILESCCCCSC1=C(C#N)C(c2sccc2C)C(C(C)=O)=C(C)N1
InChIInChI=1S/C18H22N2OS2/c1-5-6-8-23-18-14(10-19)16(17-11(2)7-9-22-17)15(13(4)21)12(3)20-18/h7,9,16,20H,5-6,8H2,1-4H3
InChIKeyHPTDRJQCKAKEQS-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.87
Rot. Bonds6

About 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile

5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862343) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862343
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
SMILESCCCCSC1=C(C#N)C(c2sccc2C)C(C(C)=O)=C(C)N1
InChIInChI=1S/C18H22N2OS2/c1-5-6-8-23-18-14(10-19)16(17-11(2)7-9-22-17)15(13(4)21)12(3)20-18/h7,9,16,20H,5-6,8H2,1-4H3
InChIKeyHPTDRJQCKAKEQS-UHFFFAOYSA-N
XLogP4.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (CID 2862343) is 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is CCCCSC1=C(C#N)C(c2sccc2C)C(C(C)=O)=C(C)N1.
What is the InChIKey of 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is HPTDRJQCKAKEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-5-6-8-23-18-14(10-19)16(17-11(2)7-9-22-17)15(13(4)21)12(3)20-18/h7,9,16,20H,5-6,8H2,1-4H3.
What are the key properties of 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 346.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-butylsulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).