ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile

C23H30N2O2S2 — CID 159385953

IUPACethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile
SMILESCC(C)C(C#N)c1cccs1.CCOC(=O)CCC(C#N)(c1cccs1)C(C)C
InChIInChI=1S/C14H19NO2S.C9H11NS/c1-4-17-13(16)7-8-14(10-15,11(2)3)12-6-5-9-18-12;1-7(2)8(6-10)9-4-3-5-11-9/h5-6,9,11H,4,7-8H2,1-3H3;3-5,7-8H,1-2H3
InChIKeyLLMNHZLZIVTKKW-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.52
Rot. Bonds8

About ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile

ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile (PubChem CID 159385953) has the molecular formula C23H30N2O2S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Nameethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile
PubChem CID159385953
Molecular FormulaC23H30N2O2S2
Molecular Weight430.64 g/mol
Exact Mass430.17
IUPAC Nameethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile
SMILESCC(C)C(C#N)c1cccs1.CCOC(=O)CCC(C#N)(c1cccs1)C(C)C
InChIInChI=1S/C14H19NO2S.C9H11NS/c1-4-17-13(16)7-8-14(10-15,11(2)3)12-6-5-9-18-12;1-7(2)8(6-10)9-4-3-5-11-9/h5-6,9,11H,4,7-8H2,1-3H3;3-5,7-8H,1-2H3
InChIKeyLLMNHZLZIVTKKW-UHFFFAOYSA-N
XLogP6.52
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,5-dihydropyrrol-1-yl)-5-oxo-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 22393777
ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
CID 71169926
ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate
CID 7004780
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
ethyl (3S)-3-(4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
CID 129383270
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid
CID 20800700
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454
(1S)-1-amino-2-methyl-1-thiophen-2-ylpropan-1-ol
CID 66989083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile?
The IUPAC name of ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile (CID 159385953) is ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile is CC(C)C(C#N)c1cccs1.CCOC(=O)CCC(C#N)(c1cccs1)C(C)C.
What is the InChIKey of ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile?
The InChIKey is LLMNHZLZIVTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.C9H11NS/c1-4-17-13(16)7-8-14(10-15,11(2)3)12-6-5-9-18-12;1-7(2)8(6-10)9-4-3-5-11-9/h5-6,9,11H,4,7-8H2,1-3H3;3-5,7-8H,1-2H3.
What are the key properties of ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile?
ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile has a molecular weight of 430.64 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 159385953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).