methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate

C29H32F3NO3S2 — CID 67486830

About methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 67486830) has the molecular formula C29H32F3NO3S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate
• PubChem CID: 67486830
• Molecular Formula: C29H32F3NO3S2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.18
• IUPAC Name: methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate
• SMILES: CCCC[C@@H](Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)OC)s1
• InChI: InChI=1S/C29H32F3NO3S2/c1-5-6-7-23(24-12-13-25(38-24)28(35)33-15-14-26(34)36-4)37-22-16-18(2)27(19(3)17-22)20-8-10-21(11-9-20)29(30,31)32/h8-13,16-17,23H,5-7,14-15H2,1-4H3,(H,33,35)/t23-/m1/s1
• InChIKey: HASSUGIRRXYJLX-HSZRJFAPSA-N
• XLogP: 8.37
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate (CID 67486830) is methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate is CCCC[C@@H](Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)OC)s1.

What is the InChIKey of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate?

The InChIKey is HASSUGIRRXYJLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32F3NO3S2/c1-5-6-7-23(24-12-13-25(38-24)28(35)33-15-14-26(34)36-4)37-22-16-18(2)27(19(3)17-22)20-8-10-21(11-9-20)29(30,31)32/h8-13,16-17,23H,5-7,14-15H2,1-4H3,(H,33,35)/t23-/m1/s1.

What are the key properties of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate?

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 563.71 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67486830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).