3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide

C33H29N3O2S — CID 74017665

About 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 74017665) has the molecular formula C33H29N3O2S and a molecular weight of 531.68 g/mol. Its IUPAC name is 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 74017665
• Molecular Formula: C33H29N3O2S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.20
• IUPAC Name: 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc2c(N)c(C(=O)Nc3ccc(C(=O)C=Cc4ccc(C(C)C)cc4)cc3)sc2nc1-c1ccccc1
• InChI: InChI=1S/C33H29N3O2S/c1-20(2)23-12-9-22(10-13-23)11-18-28(37)24-14-16-26(17-15-24)35-32(38)31-29(34)27-19-21(3)30(36-33(27)39-31)25-7-5-4-6-8-25/h4-20H,34H2,1-3H3,(H,35,38)
• InChIKey: NZMUGZRZFLXJMU-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 74017665) is 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1cc2c(N)c(C(=O)Nc3ccc(C(=O)C=Cc4ccc(C(C)C)cc4)cc3)sc2nc1-c1ccccc1.

What is the InChIKey of 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is NZMUGZRZFLXJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O2S/c1-20(2)23-12-9-22(10-13-23)11-18-28(37)24-14-16-26(17-15-24)35-32(38)31-29(34)27-19-21(3)30(36-33(27)39-31)25-7-5-4-6-8-25/h4-20H,34H2,1-3H3,(H,35,38).

What are the key properties of 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 74017665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).