2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid

C30H30FN3O3S — CID 68948975

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 68948975) has the molecular formula C30H30FN3O3S and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
• PubChem CID: 68948975
• Molecular Formula: C30H30FN3O3S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(C)ccn3)cs2)cc1)C(=O)O
• InChI: InChI=1S/C30H30FN3O3S/c1-4-22-15-24(31)12-19(3)28(22)29(35)34-25(30(36)37)13-20-5-7-23(8-6-20)26-14-21(17-38-26)16-33-27-11-18(2)9-10-32-27/h5-12,14-15,17,25H,4,13,16H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)
• InChIKey: WVLPMFPARVLOOF-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid (CID 68948975) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(C)ccn3)cs2)cc1)C(=O)O.

What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?

The InChIKey is WVLPMFPARVLOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3S/c1-4-22-15-24(31)12-19(3)28(22)29(35)34-25(30(36)37)13-20-5-7-23(8-6-20)26-14-21(17-38-26)16-33-27-11-18(2)9-10-32-27/h5-12,14-15,17,25H,4,13,16H2,1-3H3,(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 531.65 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 68948975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).