(4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile

C14H15NO2S — CID 97183812

IUPAC(4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile
SMILESCCOC1=C(C#N)C(=O)C[C@H](c2ccc(C)s2)C1
InChIInChI=1S/C14H15NO2S/c1-3-17-13-7-10(6-12(16)11(13)8-15)14-5-4-9(2)18-14/h4-5,10H,3,6-7H2,1-2H3/t10-/m0/s1
InChIKeyCPBJUCIKSKDZAC-JTQLQIEISA-N
MW261.35 g/mol
LogP3.32
Rot. Bonds3

About (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile

(4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile (PubChem CID 97183812) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile
PubChem CID97183812
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile
SMILESCCOC1=C(C#N)C(=O)C[C@H](c2ccc(C)s2)C1
InChIInChI=1S/C14H15NO2S/c1-3-17-13-7-10(6-12(16)11(13)8-15)14-5-4-9(2)18-14/h4-5,10H,3,6-7H2,1-2H3/t10-/m0/s1
InChIKeyCPBJUCIKSKDZAC-JTQLQIEISA-N
XLogP3.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate
CID 98139539
(7R)-2-amino-7-(5-methylthiophen-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 97183786
(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 97183811
2-[(3R,4S)-3,4-dimethylcyclopentyl]-5-methylthiophene
CID 118423631
carbon dioxide;(4R)-4-(5-methylthiophen-2-yl)pyrrolidin-2-one
CID 160524844
ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146835
3-(cyclopentylmethyl)-5-ethyl-2-(5-methylthiophen-2-yl)imidazolidin-4-one
CID 83244248
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
CID 679389
2-ethoxyethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146837
3-(5-methylthiophen-2-yl)azetidine
CID 130160315
(4R)-6-methylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 919128
2-(3,5-dimethylcyclohexyl)-5-methylthiophene
CID 140576019

Frequently Asked Questions

What is the IUPAC name of (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile (CID 97183812) is (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile is CCOC1=C(C#N)C(=O)C[C@H](c2ccc(C)s2)C1.
What is the InChIKey of (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is CPBJUCIKSKDZAC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-17-13-7-10(6-12(16)11(13)8-15)14-5-4-9(2)18-14/h4-5,10H,3,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile?
(4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 261.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-ethoxy-4-(5-methylthiophen-2-yl)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 97183812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).