5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide

C35H41N3O3S — CID 144758610

About 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 144758610) has the molecular formula C35H41N3O3S and a molecular weight of 583.80 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 144758610
• Molecular Formula: C35H41N3O3S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.29
• IUPAC Name: 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C=O)NC(=O)c4ccc(C(C)(C)C)s4)cc3)nc2)cc1
• InChI: InChI=1S/C35H41N3O3S/c1-5-6-7-8-9-20-41-30-16-14-26(15-17-30)28-22-36-33(37-23-28)27-12-10-25(11-13-27)21-29(24-39)38-34(40)31-18-19-32(42-31)35(2,3)4/h10-19,22-24,29H,5-9,20-21H2,1-4H3,(H,38,40)
• InChIKey: BJGWQJJIXAGQAZ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide (CID 144758610) is 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C=O)NC(=O)c4ccc(C(C)(C)C)s4)cc3)nc2)cc1.

What is the InChIKey of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is BJGWQJJIXAGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3S/c1-5-6-7-8-9-20-41-30-16-14-26(15-17-30)28-22-36-33(37-23-28)27-12-10-25(11-13-27)21-29(24-39)38-34(40)31-18-19-32(42-31)35(2,3)4/h10-19,22-24,29H,5-9,20-21H2,1-4H3,(H,38,40).

What are the key properties of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 583.80 g/mol, XLogP of 8.06, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 144758610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).