3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H20ClN3O3S — CID 155927840

About 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155927840) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 155927840
• Molecular Formula: C25H20ClN3O3S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.09
• IUPAC Name: 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(/C=C/C(=O)c2cc3c(N)c(C(=O)Nc4ccccc4Cl)sc3nc2C)cc1
• InChI: InChI=1S/C25H20ClN3O3S/c1-14-17(21(30)12-9-15-7-10-16(32-2)11-8-15)13-18-22(27)23(33-25(18)28-14)24(31)29-20-6-4-3-5-19(20)26/h3-13H,27H2,1-2H3,(H,29,31)/b12-9+
• InChIKey: KUWBTITULYOVBU-FMIVXFBMSA-N
• XLogP: 6.00
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	6.00
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-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155927840) is 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is COc1ccc(/C=C/C(=O)c2cc3c(N)c(C(=O)Nc4ccccc4Cl)sc3nc2C)cc1.

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

The InChIKey is KUWBTITULYOVBU-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-14-17(21(30)12-9-15-7-10-16(32-2)11-8-15)13-18-22(27)23(33-25(18)28-14)24(31)29-20-6-4-3-5-19(20)26/h3-13H,27H2,1-2H3,(H,29,31)/b12-9+.

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

3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155927840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).