(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile

C17H18N2OS2 — CID 7458806

IUPAC(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile
SMILESC/C=C/CSC1=NC(C)=C(C(C)=O)[C@H](c2cccs2)C1C#N
InChIInChI=1S/C17H18N2OS2/c1-4-5-8-22-17-13(10-18)16(14-7-6-9-21-14)15(12(3)20)11(2)19-17/h4-7,9,13,16H,8H2,1-3H3/b5-4+/t13?,16-/m0/s1
InChIKeyCJBKNESOYBGECB-MFZYFNBHSA-N
MW330.48 g/mol
LogP4.56
Rot. Bonds4

About (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile

(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 7458806) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile
PubChem CID7458806
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile
SMILESC/C=C/CSC1=NC(C)=C(C(C)=O)[C@H](c2cccs2)C1C#N
InChIInChI=1S/C17H18N2OS2/c1-4-5-8-22-17-13(10-18)16(14-7-6-9-21-14)15(12(3)20)11(2)19-17/h4-7,9,13,16H,8H2,1-3H3/b5-4+/t13?,16-/m0/s1
InChIKeyCJBKNESOYBGECB-MFZYFNBHSA-N
XLogP4.56
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 7458707
3-cyano-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 74723515
3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 91089636
(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
CID 7458835
(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
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
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7109469
6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 171991317
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91000240
3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91117925
(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
CID 1357877

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile (CID 7458806) is (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile is C/C=C/CSC1=NC(C)=C(C(C)=O)[C@H](c2cccs2)C1C#N.
What is the InChIKey of (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is CJBKNESOYBGECB-MFZYFNBHSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-4-5-8-22-17-13(10-18)16(14-7-6-9-21-14)15(12(3)20)11(2)19-17/h4-7,9,13,16H,8H2,1-3H3/b5-4+/t13?,16-/m0/s1.
What are the key properties of (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 330.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 7458806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).