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

C30H37NO4S — CID 67485629

IUPACmethyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCCCOc2ccc(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1
InChIInChI=1S/C30H37NO4S/c1-21-20-24(13-15-26(21)22-9-11-23(12-10-22)30(2,3)4)35-19-7-6-8-25-14-16-27(36-25)29(33)31-18-17-28(32)34-5/h9-16,20H,6-8,17-19H2,1-5H3,(H,31,33)
InChIKeySZIVEOKOXVGXFE-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.72
Rot. Bonds11

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

methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 67485629) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
PubChem CID67485629
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Namemethyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCCCOc2ccc(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1
InChIInChI=1S/C30H37NO4S/c1-21-20-24(13-15-26(21)22-9-11-23(12-10-22)30(2,3)4)35-19-7-6-8-25-14-16-27(36-25)29(33)31-18-17-28(32)34-5/h9-16,20H,6-8,17-19H2,1-5H3,(H,31,33)
InChIKeySZIVEOKOXVGXFE-UHFFFAOYSA-N
XLogP6.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate (CID 67485629) is methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCCCOc2ccc(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1.
What is the InChIKey of methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is SZIVEOKOXVGXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-21-20-24(13-15-26(21)22-9-11-23(12-10-22)30(2,3)4)35-19-7-6-8-25-14-16-27(36-25)29(33)31-18-17-28(32)34-5/h9-16,20H,6-8,17-19H2,1-5H3,(H,31,33).
What are the key properties of methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 507.70 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67485629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).