N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C36H29Cl2N3O4S — CID 126192059

About N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192059) has the molecular formula C36H29Cl2N3O4S and a molecular weight of 670.62 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126192059
• Molecular Formula: C36H29Cl2N3O4S
• Molecular Weight: 670.62 g/mol
• Exact Mass: 669.13
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C#CCOc1c(Cl)cc(/C=C2\C(=O)N=C(SCC(=O)NC(c3ccccc3)c3ccccc3)N(C(/C=C\C=C)=C/C)C2=O)cc1Cl
• InChI: InChI=1S/C36H29Cl2N3O4S/c1-4-7-18-27(6-3)41-35(44)28(20-24-21-29(37)33(30(38)22-24)45-19-5-2)34(43)40-36(41)46-23-31(42)39-32(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h2,4,6-18,20-22,32H,1,19,23H2,3H3,(H,39,42)/b18-7-,27-6+,28-20+
• InChIKey: QISMXSBGJLYPLF-HANJQSTFSA-N
• XLogP: 7.40
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.62
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192059) is N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C#CCOc1c(Cl)cc(/C=C2\C(=O)N=C(SCC(=O)NC(c3ccccc3)c3ccccc3)N(C(/C=C\C=C)=C/C)C2=O)cc1Cl.

What is the InChIKey of N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The InChIKey is QISMXSBGJLYPLF-HANJQSTFSA-N. The full InChI is InChI=1S/C36H29Cl2N3O4S/c1-4-7-18-27(6-3)41-35(44)28(20-24-21-29(37)33(30(38)22-24)45-19-5-2)34(43)40-36(41)46-23-31(42)39-32(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h2,4,6-18,20-22,32H,1,19,23H2,3H3,(H,39,42)/b18-7-,27-6+,28-20+.

What are the key properties of N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 670.62 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).