5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide

C27H33NO2S — CID 141148352

IUPAC5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide
SMILESCCCCC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C27H33NO2S/c1-6-7-8-23(24-15-16-25(31-24)26(28)29)30-21-13-14-22(18(2)17-21)19-9-11-20(12-10-19)27(3,4)5/h9-17,23H,6-8H2,1-5H3,(H2,28,29)
InChIKeyAPKWGMFMFBYSRD-UHFFFAOYSA-N
MW435.63 g/mol
LogP7.43
Rot. Bonds8

About 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide

5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide (PubChem CID 141148352) has the molecular formula C27H33NO2S and a molecular weight of 435.63 g/mol. Its IUPAC name is 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide
PubChem CID141148352
Molecular FormulaC27H33NO2S
Molecular Weight435.63 g/mol
Exact Mass435.22
IUPAC Name5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide
SMILESCCCCC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C27H33NO2S/c1-6-7-8-23(24-15-16-25(31-24)26(28)29)30-21-13-14-22(18(2)17-21)19-9-11-20(12-10-19)27(3,4)5/h9-17,23H,6-8H2,1-5H3,(H2,28,29)
InChIKeyAPKWGMFMFBYSRD-UHFFFAOYSA-N
XLogP7.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950353
5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid
CID 68597435
4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide
CID 141128283
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
CID 59355991
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019
4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
CID 158678932
3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276248
ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate
CID 67484909
ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate
CID 89138604
methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate
CID 67487017
ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate
CID 67485723
ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate
CID 59356051

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide (CID 141148352) is 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide is CCCCC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1.
What is the InChIKey of 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide?
The InChIKey is APKWGMFMFBYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2S/c1-6-7-8-23(24-15-16-25(31-24)26(28)29)30-21-13-14-22(18(2)17-21)19-9-11-20(12-10-19)27(3,4)5/h9-17,23H,6-8H2,1-5H3,(H2,28,29).
What are the key properties of 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide?
5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide has a molecular weight of 435.63 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 141148352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).