ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate

C37H35N3O6S — CID 126190612

About ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126190612) has the molecular formula C37H35N3O6S and a molecular weight of 649.77 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126190612
• Molecular Formula: C37H35N3O6S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.22
• IUPAC Name: ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccccc2OCC(=O)OCC)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H35N3O6S/c1-4-7-21-29(5-2)40-36(44)30(23-28-20-14-15-22-31(28)46-24-33(42)45-6-3)35(43)39-37(40)47-25-32(41)38-34(26-16-10-8-11-17-26)27-18-12-9-13-19-27/h4-5,7-23,34H,1,6,24-25H2,2-3H3,(H,38,41)/b21-7-,29-5+,30-23+
• InChIKey: GFWXXVPFJUXFJC-ZVRQFFJGSA-N
• XLogP: 6.02
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate (CID 126190612) is ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccccc2OCC(=O)OCC)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is GFWXXVPFJUXFJC-ZVRQFFJGSA-N. The full InChI is InChI=1S/C37H35N3O6S/c1-4-7-21-29(5-2)40-36(44)30(23-28-20-14-15-22-31(28)46-24-33(42)45-6-3)35(43)39-37(40)47-25-32(41)38-34(26-16-10-8-11-17-26)27-18-12-9-13-19-27/h4-5,7-23,34H,1,6,24-25H2,2-3H3,(H,38,41)/b21-7-,29-5+,30-23+.

What are the key properties of ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 649.77 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126190612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).