(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile

C18H20N2OS2 — CID 7458835

IUPAC(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C(C)=NC(SCC=C(C)C)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C18H20N2OS2/c1-11(2)7-9-23-18-14(10-19)17(15-6-5-8-22-15)16(13(4)21)12(3)20-18/h5-8,16-17H,9H2,1-4H3/t16?,17-/m0/s1
InChIKeyQMKAAJLHQQFDNV-DJNXLDHESA-N
MW344.51 g/mol
LogP4.95
Rot. Bonds5

About (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile

(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile (PubChem CID 7458835) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
PubChem CID7458835
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C(C)=NC(SCC=C(C)C)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C18H20N2OS2/c1-11(2)7-9-23-18-14(10-19)17(15-6-5-8-22-15)16(13(4)21)12(3)20-18/h5-8,16-17H,9H2,1-4H3/t16?,17-/m0/s1
InChIKeyQMKAAJLHQQFDNV-DJNXLDHESA-N
XLogP4.95
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
CID 7109388
ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 78444362
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 7072290
(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile
CID 7458806
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
CID 6981592
(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
CID 11129626

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile (CID 7458835) is (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile is CC(=O)C1C(C)=NC(SCC=C(C)C)=C(C#N)[C@H]1c1cccs1.
What is the InChIKey of (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is QMKAAJLHQQFDNV-DJNXLDHESA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-11(2)7-9-23-18-14(10-19)17(15-6-5-8-22-15)16(13(4)21)12(3)20-18/h5-8,16-17H,9H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 344.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 7458835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).