N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H26N2O6S — CID 19300522

About N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300522) has the molecular formula C33H26N2O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19300522
• Molecular Formula: C33H26N2O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCc2cc3ccc(O)cc3oc2=O)c1
• InChI: InChI=1S/C33H26N2O6S/c1-40-29-13-6-5-10-22(29)17-28(35-31(37)21-8-3-2-4-9-21)32(38)34-25-11-7-12-27(18-25)42-20-24-16-23-14-15-26(36)19-30(23)41-33(24)39/h2-19,36H,20H2,1H3,(H,34,38)(H,35,37)/b28-17-
• InChIKey: RXPPVUNQKFQSNY-QRQIAZFYSA-N
• XLogP: 6.21
• TPSA: 117.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300522) is N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCc2cc3ccc(O)cc3oc2=O)c1.

What is the InChIKey of N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RXPPVUNQKFQSNY-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H26N2O6S/c1-40-29-13-6-5-10-22(29)17-28(35-31(37)21-8-3-2-4-9-21)32(38)34-25-11-7-12-27(18-25)42-20-24-16-23-14-15-26(36)19-30(23)41-33(24)39/h2-19,36H,20H2,1H3,(H,34,38)(H,35,37)/b28-17-.

What are the key properties of N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 578.65 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).