5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide

C25H29NO2S — CID 141148324

IUPAC5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2c(C)cc(OC(CC(C)C)c3ccc(C(N)=O)s3)cc2C)cc1
InChIInChI=1S/C25H29NO2S/c1-15(2)12-21(22-10-11-23(29-22)25(26)27)28-20-13-17(4)24(18(5)14-20)19-8-6-16(3)7-9-19/h6-11,13-15,21H,12H2,1-5H3,(H2,26,27)
InChIKeyUHRHBLJXZCZFIZ-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.61
Rot. Bonds7

About 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide

5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide (PubChem CID 141148324) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide
PubChem CID141148324
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2c(C)cc(OC(CC(C)C)c3ccc(C(N)=O)s3)cc2C)cc1
InChIInChI=1S/C25H29NO2S/c1-15(2)12-21(22-10-11-23(29-22)25(26)27)28-20-13-17(4)24(18(5)14-20)19-8-6-16(3)7-9-19/h6-11,13-15,21H,12H2,1-5H3,(H2,26,27)
InChIKeyUHRHBLJXZCZFIZ-UHFFFAOYSA-N
XLogP6.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.61
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-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide (CID 141148324) is 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide is Cc1ccc(-c2c(C)cc(OC(CC(C)C)c3ccc(C(N)=O)s3)cc2C)cc1.
What is the InChIKey of 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide?
The InChIKey is UHRHBLJXZCZFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-15(2)12-21(22-10-11-23(29-22)25(26)27)28-20-13-17(4)24(18(5)14-20)19-8-6-16(3)7-9-19/h6-11,13-15,21H,12H2,1-5H3,(H2,26,27).
What are the key properties of 5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide?
5-[1-[3,5-dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 6.61, 7 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-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 141148324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).