N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C31H27N3O4S — CID 126191912

About N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191912) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191912
• Molecular Formula: C31H27N3O4S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccco2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H27N3O4S/c1-3-5-17-24(4-2)34-30(37)26(20-25-18-12-19-38-25)29(36)33-31(34)39-21-27(35)32-28(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h3-20,28H,1,21H2,2H3,(H,32,35)/b17-5-,24-4+,26-20+
• InChIKey: OFYTWDPNAVYCHT-YJSHLOSGSA-N
• XLogP: 5.67
• TPSA: 91.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	5.67
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'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191912) is N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccco2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is OFYTWDPNAVYCHT-YJSHLOSGSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-3-5-17-24(4-2)34-30(37)26(20-25-18-12-19-38-25)29(36)33-31(34)39-21-27(35)32-28(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h3-20,28H,1,21H2,2H3,(H,32,35)/b17-5-,24-4+,26-20+.

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

N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 537.64 g/mol, XLogP of 5.67, 9 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-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).