ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate

C15H18N2O2S — CID 71169926

IUPACethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
SMILESCCOC(=O)CCC(C#N)(c1csc(C#N)c1)C(C)C
InChIInChI=1S/C15H18N2O2S/c1-4-19-14(18)5-6-15(10-17,11(2)3)12-7-13(8-16)20-9-12/h7,9,11H,4-6H2,1-3H3
InChIKeyGQUSAQUNEPOGAC-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.38
Rot. Bonds6

About ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate

ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate (PubChem CID 71169926) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
PubChem CID71169926
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nameethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
SMILESCCOC(=O)CCC(C#N)(c1csc(C#N)c1)C(C)C
InChIInChI=1S/C15H18N2O2S/c1-4-19-14(18)5-6-15(10-17,11(2)3)12-7-13(8-16)20-9-12/h7,9,11H,4-6H2,1-3H3
InChIKeyGQUSAQUNEPOGAC-UHFFFAOYSA-N
XLogP3.38
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate
CID 131123203
ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile
CID 159385953
ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
CID 169480013
ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
CID 170795599
(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid
CID 20800700
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
CID 163987712
5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
CID 14245140
ethyl 4-hydroxy-4-(2,4,6-trimethylphenyl)pentanoate
CID 66321481
ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
CID 66321487
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 3-[[3-(2-hydroxy-3-methylbutan-2-yl)benzoyl]amino]propanoate
CID 70913564
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate
CID 66324035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate?
The IUPAC name of ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate (CID 71169926) is ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate.
What is the SMILES notation for ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate?
The canonical SMILES for ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate is CCOC(=O)CCC(C#N)(c1csc(C#N)c1)C(C)C.
What is the InChIKey of ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate?
The InChIKey is GQUSAQUNEPOGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-19-14(18)5-6-15(10-17,11(2)3)12-7-13(8-16)20-9-12/h7,9,11H,4-6H2,1-3H3.
What are the key properties of ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate?
ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate has a molecular weight of 290.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate is sourced from PubChem (CID 71169926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).