N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C23H18N4O2S — CID 87801803

About N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 87801803) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 87801803
• Molecular Formula: C23H18N4O2S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.12
• IUPAC Name: N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• SMILES: NC(=O)C(=Cc1c[nH]c2ncc(NC(=O)C3=CC=CCC3=S)cc12)c1ccccc1
• InChI: InChI=1S/C23H18N4O2S/c24-21(28)18(14-6-2-1-3-7-14)10-15-12-25-22-19(15)11-16(13-26-22)27-23(29)17-8-4-5-9-20(17)30/h1-8,10-13H,9H2,(H2,24,28)(H,25,26)(H,27,29)
• InChIKey: BXUSTTWMNYZIHF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 87801803) is N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is NC(=O)C(=Cc1c[nH]c2ncc(NC(=O)C3=CC=CCC3=S)cc12)c1ccccc1.

What is the InChIKey of N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The InChIKey is BXUSTTWMNYZIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c24-21(28)18(14-6-2-1-3-7-14)10-15-12-25-22-19(15)11-16(13-26-22)27-23(29)17-8-4-5-9-20(17)30/h1-8,10-13H,9H2,(H2,24,28)(H,25,26)(H,27,29).

What are the key properties of N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 87801803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).