3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide

C25H21N3O3S — CID 155927135

About 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155927135) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 155927135
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)/C=C/c4ccccc4)cc3c2N)cc1
• InChI: InChI=1S/C25H21N3O3S/c1-15-19(21(29)13-8-16-6-4-3-5-7-16)14-20-22(26)23(32-25(20)27-15)24(30)28-17-9-11-18(31-2)12-10-17/h3-14H,26H2,1-2H3,(H,28,30)/b13-8+
• InChIKey: XASHMQOZOBMEGM-MDWZMJQESA-N
• XLogP: 5.34
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide (CID 155927135) is 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)/C=C/c4ccccc4)cc3c2N)cc1.

What is the InChIKey of 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is XASHMQOZOBMEGM-MDWZMJQESA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-15-19(21(29)13-8-16-6-4-3-5-7-16)14-20-22(26)23(32-25(20)27-15)24(30)28-17-9-11-18(31-2)12-10-17/h3-14H,26H2,1-2H3,(H,28,30)/b13-8+.

What are the key properties of 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155927135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).