[1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate

C44H44N4O4S — CID 172835723

About [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate

[1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 172835723) has the molecular formula C44H44N4O4S and a molecular weight of 724.93 g/mol. Its IUPAC name is [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate
• PubChem CID: 172835723
• Molecular Formula: C44H44N4O4S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.31
• IUPAC Name: [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate
• SMILES: CCCCCCCC(=O)c1ccc(-n2c3ccc(C(=O)c4ccc(Sc5nc(C)cc(C)n5)cc4C)cc3c3cc(C(C)=NOC(C)=O)ccc32)cc1
• InChI: InChI=1S/C44H44N4O4S/c1-7-8-9-10-11-12-42(50)32-13-17-35(18-14-32)48-40-21-15-33(30(5)47-52-31(6)49)25-38(40)39-26-34(16-22-41(39)48)43(51)37-20-19-36(23-27(37)2)53-44-45-28(3)24-29(4)46-44/h13-26H,7-12H2,1-6H3
• InChIKey: WCYXERNVHUIABI-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 103.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate?

The IUPAC name of [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate (CID 172835723) is [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate.

What is the SMILES notation for [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate?

The canonical SMILES for [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate is CCCCCCCC(=O)c1ccc(-n2c3ccc(C(=O)c4ccc(Sc5nc(C)cc(C)n5)cc4C)cc3c3cc(C(C)=NOC(C)=O)ccc32)cc1.

What is the InChIKey of [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate?

The InChIKey is WCYXERNVHUIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O4S/c1-7-8-9-10-11-12-42(50)32-13-17-35(18-14-32)48-40-21-15-33(30(5)47-52-31(6)49)25-38(40)39-26-34(16-22-41(39)48)43(51)37-20-19-36(23-27(37)2)53-44-45-28(3)24-29(4)46-44/h13-26H,7-12H2,1-6H3.

What are the key properties of [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate?

[1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 724.93 g/mol, XLogP of 10.71, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 172835723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).