2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid

C34H34N4O3S — CID 155130854

About 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid

2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid (PubChem CID 155130854) has the molecular formula C34H34N4O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid.

Molecular Properties

• Compound Name: 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid
• PubChem CID: 155130854
• Molecular Formula: C34H34N4O3S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4cccc(C#N)c4)C(=O)S)cc3)nc2)cc1
• InChI: InChI=1S/C34H34N4O3S/c1-2-3-4-5-6-18-41-30-16-14-26(15-17-30)29-22-36-32(37-23-29)27-12-10-24(11-13-27)20-31(34(40)42)38-33(39)28-9-7-8-25(19-28)21-35/h7-17,19,22-23,31H,2-6,18,20H2,1H3,(H,38,39)(H,40,42)
• InChIKey: WJGDFDRXNNDYGK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid?

The IUPAC name of 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid (CID 155130854) is 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid.

What is the SMILES notation for 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid?

The canonical SMILES for 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4cccc(C#N)c4)C(=O)S)cc3)nc2)cc1.

What is the InChIKey of 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid?

The InChIKey is WJGDFDRXNNDYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O3S/c1-2-3-4-5-6-18-41-30-16-14-26(15-17-30)29-22-36-32(37-23-29)27-12-10-24(11-13-27)20-31(34(40)42)38-33(39)28-9-7-8-25(19-28)21-35/h7-17,19,22-23,31H,2-6,18,20H2,1H3,(H,38,39)(H,40,42).

What are the key properties of 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid?

2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid has a molecular weight of 578.74 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyanobenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanethioic S-acid is sourced from PubChem (CID 155130854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).