(Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C28H22N4O2S — CID 69375987

About (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 69375987) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• PubChem CID: 69375987
• Molecular Formula: C28H22N4O2S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.15
• IUPAC Name: (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• SMILES: NC(=O)/C(=C\c1c[nH]c2nc(NC(=O)Cc3ccc(-c4cccs4)cc3)ccc12)c1ccccc1
• InChI: InChI=1S/C28H22N4O2S/c29-27(34)23(19-5-2-1-3-6-19)16-21-17-30-28-22(21)12-13-25(32-28)31-26(33)15-18-8-10-20(11-9-18)24-7-4-14-35-24/h1-14,16-17H,15H2,(H2,29,34)(H2,30,31,32,33)/b23-16-
• InChIKey: YFKWFPWLNFCDKF-KQWNVCNZSA-N
• XLogP: 5.50
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The IUPAC name of (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 69375987) is (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)/C(=C\c1c[nH]c2nc(NC(=O)Cc3ccc(-c4cccs4)cc3)ccc12)c1ccccc1.

What is the InChIKey of (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The InChIKey is YFKWFPWLNFCDKF-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H22N4O2S/c29-27(34)23(19-5-2-1-3-6-19)16-21-17-30-28-22(21)12-13-25(32-28)31-26(33)15-18-8-10-20(11-9-18)24-7-4-14-35-24/h1-14,16-17H,15H2,(H2,29,34)(H2,30,31,32,33)/b23-16-.

What are the key properties of (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

(Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 478.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 69375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).