methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate

C31H39NO4S — CID 59355991

About methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 59355991) has the molecular formula C31H39NO4S and a molecular weight of 521.72 g/mol. Its IUPAC name is methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
• PubChem CID: 59355991
• Molecular Formula: C31H39NO4S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.26
• IUPAC Name: methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
• SMILES: CCCC(Oc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)OC)s1
• InChI: InChI=1S/C31H39NO4S/c1-8-9-25(26-14-15-27(37-26)30(34)32-17-16-28(33)35-7)36-24-18-20(2)29(21(3)19-24)22-10-12-23(13-11-22)31(4,5)6/h10-15,18-19,25H,8-9,16-17H2,1-7H3,(H,32,34)
• InChIKey: CHGOSUXWQIKXQH-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate (CID 59355991) is methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate is CCCC(Oc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)OC)s1.

What is the InChIKey of methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?

The InChIKey is CHGOSUXWQIKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4S/c1-8-9-25(26-14-15-27(37-26)30(34)32-17-16-28(33)35-7)36-24-18-20(2)29(21(3)19-24)22-10-12-23(13-11-22)31(4,5)6/h10-15,18-19,25H,8-9,16-17H2,1-7H3,(H,32,34).

What are the key properties of methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?

methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 521.72 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 59355991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).