3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid

C30H25Cl2N3O3S — CID 68899917

About 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68899917) has the molecular formula C30H25Cl2N3O3S and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 68899917
• Molecular Formula: C30H25Cl2N3O3S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.10
• IUPAC Name: 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)s3)ccc2c1
• InChI: InChI=1S/C30H25Cl2N3O3S/c1-17-3-4-20-12-21(6-5-19(20)11-17)26-16-25(22-13-23(31)15-24(32)14-22)34-35(26)18(2)27-7-8-28(39-27)30(38)33-10-9-29(36)37/h3-8,11-16,18H,9-10H2,1-2H3,(H,33,38)(H,36,37)
• InChIKey: XIGWJHOLFRKGMH-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68899917) is 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)s3)ccc2c1.

What is the InChIKey of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is XIGWJHOLFRKGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3S/c1-17-3-4-20-12-21(6-5-19(20)11-17)26-16-25(22-13-23(31)15-24(32)14-22)34-35(26)18(2)27-7-8-28(39-27)30(38)33-10-9-29(36)37/h3-8,11-16,18H,9-10H2,1-2H3,(H,33,38)(H,36,37).

What are the key properties of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 578.52 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68899917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).