5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide

C26H31NO2S — CID 141148328

IUPAC5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide
SMILESCCCC(Oc1cc(C)c(-c2ccc(C(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C26H31NO2S/c1-6-7-22(23-12-13-24(30-23)26(27)28)29-21-14-17(4)25(18(5)15-21)20-10-8-19(9-11-20)16(2)3/h8-16,22H,6-7H2,1-5H3,(H2,27,28)
InChIKeyQAHUZJBXBUELMG-UHFFFAOYSA-N
MW421.61 g/mol
LogP7.17
Rot. Bonds8

About 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide

5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide (PubChem CID 141148328) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide
PubChem CID141148328
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide
SMILESCCCC(Oc1cc(C)c(-c2ccc(C(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C26H31NO2S/c1-6-7-22(23-12-13-24(30-23)26(27)28)29-21-14-17(4)25(18(5)15-21)20-10-8-19(9-11-20)16(2)3/h8-16,22H,6-7H2,1-5H3,(H2,27,28)
InChIKeyQAHUZJBXBUELMG-UHFFFAOYSA-N
XLogP7.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide (CID 141148328) is 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide is CCCC(Oc1cc(C)c(-c2ccc(C(C)C)cc2)c(C)c1)c1ccc(C(N)=O)s1.
What is the InChIKey of 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide?
The InChIKey is QAHUZJBXBUELMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-6-7-22(23-12-13-24(30-23)26(27)28)29-21-14-17(4)25(18(5)15-21)20-10-8-19(9-11-20)16(2)3/h8-16,22H,6-7H2,1-5H3,(H2,27,28).
What are the key properties of 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide?
5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 141148328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).