2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid

C33H35N3O5S — CID 123719861

About 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid

2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 123719861) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 123719861
• Molecular Formula: C33H35N3O5S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)=O)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C33H35N3O5S/c1-3-4-5-6-7-18-41-27-14-12-24(13-15-27)26-20-34-31(35-21-26)25-10-8-23(9-11-25)19-28(33(39)40)36-32(38)30-17-16-29(42-30)22(2)37/h8-17,20-21,28H,3-7,18-19H2,1-2H3,(H,36,38)(H,39,40)
• InChIKey: UEKGLERIPKJOGN-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 123719861) is 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)=O)s4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The InChIKey is UEKGLERIPKJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-3-4-5-6-7-18-41-27-14-12-24(13-15-27)26-20-34-31(35-21-26)25-10-8-23(9-11-25)19-28(33(39)40)36-32(38)30-17-16-29(42-30)22(2)37/h8-17,20-21,28H,3-7,18-19H2,1-2H3,(H,36,38)(H,39,40).

What are the key properties of 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 585.73 g/mol, XLogP of 6.85, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-acetylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 123719861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).