2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile

C52H72N4O4S4 — CID 139037210

IUPAC2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
SMILESCCCCC(CC)COc1csc(-c2scc(OC[C@@H](CC)CCCC)c2C#N)c1C#N.CCCCC(CC)COc1csc(-c2scc(OC[C@H](CC)CCCC)c2C#N)c1C#N
InChIInChI=1S/2C26H36N2O2S2/c2*1-5-9-11-19(7-3)15-29-23-17-31-25(21(23)13-27)26-22(14-28)24(18-32-26)30-16-20(8-4)12-10-6-2/h2*17-20H,5-12,15-16H2,1-4H3/t2*19-,20?/m10/s1
InChIKeyULJYZISXFDFRLQ-QBMRLYENSA-N
MW945.44 g/mol
LogP16.82
Rot. Bonds30

About 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile

2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile (PubChem CID 139037210) has the molecular formula C52H72N4O4S4 and a molecular weight of 945.44 g/mol. Its IUPAC name is 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
PubChem CID139037210
Molecular FormulaC52H72N4O4S4
Molecular Weight945.44 g/mol
Exact Mass944.44
IUPAC Name2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
SMILESCCCCC(CC)COc1csc(-c2scc(OC[C@@H](CC)CCCC)c2C#N)c1C#N.CCCCC(CC)COc1csc(-c2scc(OC[C@H](CC)CCCC)c2C#N)c1C#N
InChIInChI=1S/2C26H36N2O2S2/c2*1-5-9-11-19(7-3)15-29-23-17-31-25(21(23)13-27)26-22(14-28)24(18-32-26)30-16-20(8-4)12-10-6-2/h2*17-20H,5-12,15-16H2,1-4H3/t2*19-,20?/m10/s1
InChIKeyULJYZISXFDFRLQ-QBMRLYENSA-N
XLogP16.82
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.44
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
CID 175514195
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-amino-4-butoxythiophene-3-carbonitrile
CID 102447325
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 102360479
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile?
The IUPAC name of 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile (CID 139037210) is 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile?
The canonical SMILES for 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile is CCCCC(CC)COc1csc(-c2scc(OC[C@@H](CC)CCCC)c2C#N)c1C#N.CCCCC(CC)COc1csc(-c2scc(OC[C@H](CC)CCCC)c2C#N)c1C#N.
What is the InChIKey of 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile?
The InChIKey is ULJYZISXFDFRLQ-QBMRLYENSA-N. The full InChI is InChI=1S/2C26H36N2O2S2/c2*1-5-9-11-19(7-3)15-29-23-17-31-25(21(23)13-27)26-22(14-28)24(18-32-26)30-16-20(8-4)12-10-6-2/h2*17-20H,5-12,15-16H2,1-4H3/t2*19-,20?/m10/s1.
What are the key properties of 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile?
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile has a molecular weight of 945.44 g/mol, XLogP of 16.82, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 139037210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).