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

C33H29N3O2S — CID 74017671

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

3-amino-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 74017671) has the molecular formula C33H29N3O2S and a molecular weight of 531.68 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 74017671
• Molecular Formula: C33H29N3O2S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.20
• IUPAC Name: 3-amino-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(=O)C=Cc5ccc(C(C)C)cc5)cc4)sc3n2)cc1
• InChI: InChI=1S/C33H29N3O2S/c1-20(2)23-11-6-22(7-12-23)8-19-29(37)25-13-15-26(16-14-25)35-32(38)31-30(34)27-17-18-28(36-33(27)39-31)24-9-4-21(3)5-10-24/h4-20H,34H2,1-3H3,(H,35,38)
• InChIKey: DPTBQTDIGDPVCK-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-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 74017671) is 3-amino-6-(4-methylphenyl)-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-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(=O)C=Cc5ccc(C(C)C)cc5)cc4)sc3n2)cc1.

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

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

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

3-amino-6-(4-methylphenyl)-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-6-(4-methylphenyl)-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 74017671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).