N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C38H28N4O5S — CID 19714885

About N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19714885) has the molecular formula C38H28N4O5S and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19714885
• Molecular Formula: C38H28N4O5S
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.18
• IUPAC Name: N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C38H28N4O5S/c1-23(36(45)41-31-15-7-14-30-33(31)35(44)29-13-6-5-12-28(29)34(30)43)48-27-18-16-26(17-19-27)40-38(47)32(21-24-9-8-20-39-22-24)42-37(46)25-10-3-2-4-11-25/h2-23H,1H3,(H,40,47)(H,41,45)(H,42,46)/b32-21-
• InChIKey: HATQLTPWGIQJQS-QXPFVDMISA-N
• XLogP: 6.39
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19714885) is N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is HATQLTPWGIQJQS-QXPFVDMISA-N. The full InChI is InChI=1S/C38H28N4O5S/c1-23(36(45)41-31-15-7-14-30-33(31)35(44)29-13-6-5-12-28(29)34(30)43)48-27-18-16-26(17-19-27)40-38(47)32(21-24-9-8-20-39-22-24)42-37(46)25-10-3-2-4-11-25/h2-23H,1H3,(H,40,47)(H,41,45)(H,42,46)/b32-21-.

What are the key properties of N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 652.73 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).