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

C39H38BrN3O7S — CID 126190057

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

ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate (PubChem CID 126190057) has the molecular formula C39H38BrN3O7S and a molecular weight of 772.72 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
• PubChem CID: 126190057
• Molecular Formula: C39H38BrN3O7S
• Molecular Weight: 772.72 g/mol
• Exact Mass: 771.16
• IUPAC Name: ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H38BrN3O7S/c1-5-9-20-29(6-2)43-38(47)30(21-28-22-32(48-7-3)33(23-31(28)40)50-24-35(45)49-8-4)37(46)42-39(43)51-25-34(44)41-36(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h5-6,9-23,36H,1,7-8,24-25H2,2-4H3,(H,41,44)/b20-9-,29-6+,30-21+
• InChIKey: STHUMLYISNWFTQ-WUZIEQONSA-N
• XLogP: 7.18
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.72
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate (CID 126190057) is ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is STHUMLYISNWFTQ-WUZIEQONSA-N. The full InChI is InChI=1S/C39H38BrN3O7S/c1-5-9-20-29(6-2)43-38(47)30(21-28-22-32(48-7-3)33(23-31(28)40)50-24-35(45)49-8-4)37(46)42-39(43)51-25-34(44)41-36(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h5-6,9-23,36H,1,7-8,24-25H2,2-4H3,(H,41,44)/b20-9-,29-6+,30-21+.

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

ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate has a molecular weight of 772.72 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126190057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).