[2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate

C35H31BrN2O5S — CID 50873715

About [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate

[2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate (PubChem CID 50873715) has the molecular formula C35H31BrN2O5S and a molecular weight of 671.61 g/mol. Its IUPAC name is [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate
• PubChem CID: 50873715
• Molecular Formula: C35H31BrN2O5S
• Molecular Weight: 671.61 g/mol
• Exact Mass: 670.11
• IUPAC Name: [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate
• SMILES: COc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C35H31BrN2O5S/c1-42-29-17-21(16-28(36)30(29)43-33(41)35-18-22-12-23(19-35)14-24(13-22)20-35)15-27-31(39)37(25-8-4-2-5-9-25)34(44)38(32(27)40)26-10-6-3-7-11-26/h2-11,15-17,22-24H,12-14,18-20H2,1H3
• InChIKey: LWDZZDDLWSRZSN-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.61
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate?

The IUPAC name of [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate (CID 50873715) is [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate.

What is the SMILES notation for [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate?

The canonical SMILES for [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate is COc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate?

The InChIKey is LWDZZDDLWSRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrN2O5S/c1-42-29-17-21(16-28(36)30(29)43-33(41)35-18-22-12-23(19-35)14-24(13-22)20-35)15-27-31(39)37(25-8-4-2-5-9-25)34(44)38(32(27)40)26-10-6-3-7-11-26/h2-11,15-17,22-24H,12-14,18-20H2,1H3.

What are the key properties of [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate?

[2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate has a molecular weight of 671.61 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate is sourced from PubChem (CID 50873715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).