N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide

C43H39N3O4S — CID 126191514

About N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191514) has the molecular formula C43H39N3O4S and a molecular weight of 693.87 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191514
• Molecular Formula: C43H39N3O4S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.27
• IUPAC Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(CC=C)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H39N3O4S/c1-4-7-24-36(6-3)46-42(49)37(28-32-25-26-38(35(27-32)17-5-2)50-29-31-18-11-8-12-19-31)41(48)45-43(46)51-30-39(47)44-40(33-20-13-9-14-21-33)34-22-15-10-16-23-34/h4-16,18-28,40H,1-2,17,29-30H2,3H3,(H,44,47)/b24-7-,36-6+,37-28+
• InChIKey: KPPMGJFSVQITHH-RUVARELPSA-N
• XLogP: 8.39
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	8.39
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': 'isolated_alkene', '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 N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide (CID 126191514) is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(CC=C)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is KPPMGJFSVQITHH-RUVARELPSA-N. The full InChI is InChI=1S/C43H39N3O4S/c1-4-7-24-36(6-3)46-42(49)37(28-32-25-26-38(35(27-32)17-5-2)50-29-31-18-11-8-12-19-31)41(48)45-43(46)51-30-39(47)44-40(33-20-13-9-14-21-33)34-22-15-10-16-23-34/h4-16,18-28,40H,1-2,17,29-30H2,3H3,(H,44,47)/b24-7-,36-6+,37-28+.

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 693.87 g/mol, XLogP of 8.39, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).