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]-2-bromo-6-chlorophenoxy]acetic acid

C35H29BrClN3O6S — CID 126189613

About 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]-2-bromo-6-chlorophenoxy]acetic acid

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]-2-bromo-6-chlorophenoxy]acetic acid (PubChem CID 126189613) has the molecular formula C35H29BrClN3O6S and a molecular weight of 735.06 g/mol. Its IUPAC name is 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]-2-bromo-6-chlorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 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]-2-bromo-6-chlorophenoxy]acetic acid
• PubChem CID: 126189613
• Molecular Formula: C35H29BrClN3O6S
• Molecular Weight: 735.06 g/mol
• Exact Mass: 733.06
• IUPAC Name: 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]-2-bromo-6-chlorophenoxy]acetic acid
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H29BrClN3O6S/c1-3-5-16-25(4-2)40-34(45)26(17-22-18-27(36)32(28(37)19-22)46-20-30(42)43)33(44)39-35(40)47-21-29(41)38-31(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h3-19,31H,1,20-21H2,2H3,(H,38,41)(H,42,43)/b16-5-,25-4+,26-17+
• InChIKey: BKWGWAPFJSABMU-NFSMCZRPSA-N
• XLogP: 6.96
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.06
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 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]-2-bromo-6-chlorophenoxy]acetic acid?

The IUPAC name of 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]-2-bromo-6-chlorophenoxy]acetic acid (CID 126189613) is 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]-2-bromo-6-chlorophenoxy]acetic acid.

What is the SMILES notation for 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]-2-bromo-6-chlorophenoxy]acetic acid?

The canonical SMILES for 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]-2-bromo-6-chlorophenoxy]acetic acid is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of 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]-2-bromo-6-chlorophenoxy]acetic acid?

The InChIKey is BKWGWAPFJSABMU-NFSMCZRPSA-N. The full InChI is InChI=1S/C35H29BrClN3O6S/c1-3-5-16-25(4-2)40-34(45)26(17-22-18-27(36)32(28(37)19-22)46-20-30(42)43)33(44)39-35(40)47-21-29(41)38-31(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h3-19,31H,1,20-21H2,2H3,(H,38,41)(H,42,43)/b16-5-,25-4+,26-17+.

What are the key properties of 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]-2-bromo-6-chlorophenoxy]acetic acid?

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]-2-bromo-6-chlorophenoxy]acetic acid has a molecular weight of 735.06 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-bromo-6-chlorophenoxy]acetic acid is sourced from PubChem (CID 126189613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).