5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide

C26H31NO2S — CID 141148319

IUPAC5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide
SMILESCCC(Oc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C26H31NO2S/c1-7-21(22-12-13-23(30-22)25(27)28)29-20-14-16(2)24(17(3)15-20)18-8-10-19(11-9-18)26(4,5)6/h8-15,21H,7H2,1-6H3,(H2,27,28)
InChIKeySHNGICQGZYEXKI-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.96
Rot. Bonds6

About 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide

5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide (PubChem CID 141148319) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide
PubChem CID141148319
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide
SMILESCCC(Oc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C26H31NO2S/c1-7-21(22-12-13-23(30-22)25(27)28)29-20-14-16(2)24(17(3)15-20)18-8-10-19(11-9-18)26(4,5)6/h8-15,21H,7H2,1-6H3,(H2,27,28)
InChIKeySHNGICQGZYEXKI-UHFFFAOYSA-N
XLogP6.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide (CID 141148319) is 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide is CCC(Oc1cc(C)c(-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)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide?
The InChIKey is SHNGICQGZYEXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-7-21(22-12-13-23(30-22)25(27)28)29-20-14-16(2)24(17(3)15-20)18-8-10-19(11-9-18)26(4,5)6/h8-15,21H,7H2,1-6H3,(H2,27,28).
What are the key properties of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide?
5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 6.96, 6 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)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 141148319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).