5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide

C27H39NO2S — CID 10455992

IUPAC5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2cc(C)c(C(=O)N(C)C)s2)cc1C)CC
InChIInChI=1S/C27H39NO2S/c1-9-26(30,10-2)16-15-21-13-14-22(17-19(21)5)27(11-3,12-4)23-18-20(6)24(31-23)25(29)28(7)8/h13-18,30H,9-12H2,1-8H3/b16-15+
InChIKeyIYXBQZSQMZOYJA-FOCLMDBBSA-N
MW441.68 g/mol
LogP6.74
Rot. Bonds9

About 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide

5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide (PubChem CID 10455992) has the molecular formula C27H39NO2S and a molecular weight of 441.68 g/mol. Its IUPAC name is 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
PubChem CID10455992
Molecular FormulaC27H39NO2S
Molecular Weight441.68 g/mol
Exact Mass441.27
IUPAC Name5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2cc(C)c(C(=O)N(C)C)s2)cc1C)CC
InChIInChI=1S/C27H39NO2S/c1-9-26(30,10-2)16-15-21-13-14-22(17-19(21)5)27(11-3,12-4)23-18-20(6)24(31-23)25(29)28(7)8/h13-18,30H,9-12H2,1-8H3/b16-15+
InChIKeyIYXBQZSQMZOYJA-FOCLMDBBSA-N
XLogP6.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide (CID 10455992) is 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2cc(C)c(C(=O)N(C)C)s2)cc1C)CC.
What is the InChIKey of 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide?
The InChIKey is IYXBQZSQMZOYJA-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H39NO2S/c1-9-26(30,10-2)16-15-21-13-14-22(17-19(21)5)27(11-3,12-4)23-18-20(6)24(31-23)25(29)28(7)8/h13-18,30H,9-12H2,1-8H3/b16-15+.
What are the key properties of 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide?
5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide has a molecular weight of 441.68 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide is sourced from PubChem (CID 10455992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).