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

C29H35NO3S2 — CID 59355959

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

methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 59355959) has the molecular formula C29H35NO3S2 and a molecular weight of 509.74 g/mol. Its IUPAC name is methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate
• PubChem CID: 59355959
• Molecular Formula: C29H35NO3S2
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.21
• IUPAC Name: methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1ccc(C(C)Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1
• InChI: InChI=1S/C29H35NO3S2/c1-18-16-23(17-19(2)27(18)21-8-10-22(11-9-21)29(4,5)6)34-20(3)24-12-13-25(35-24)28(32)30-15-14-26(31)33-7/h8-13,16-17,20H,14-15H2,1-7H3,(H,30,32)
• InChIKey: YQXCQURLXWFNTO-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	7.48
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-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate (CID 59355959) is methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate.

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

The canonical SMILES for methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(C)Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1.

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

The InChIKey is YQXCQURLXWFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3S2/c1-18-16-23(17-19(2)27(18)21-8-10-22(11-9-21)29(4,5)6)34-20(3)24-12-13-25(35-24)28(32)30-15-14-26(31)33-7/h8-13,16-17,20H,14-15H2,1-7H3,(H,30,32).

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

methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 509.74 g/mol, XLogP of 7.48, 8 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-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 59355959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).