[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate

C37H34ClIN2O4S — CID 89202032

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate (PubChem CID 89202032) has the molecular formula C37H34ClIN2O4S and a molecular weight of 765.11 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate.

Molecular Properties

• Compound Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate
• PubChem CID: 89202032
• Molecular Formula: C37H34ClIN2O4S
• Molecular Weight: 765.11 g/mol
• Exact Mass: 764.10
• IUPAC Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate
• SMILES: CCCCCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3I)ccc1n2CC
• InChI: InChI=1S/C37H34ClIN2O4S/c1-3-5-6-11-35(42)45-40-32(20-21-46-27-16-14-26(38)15-17-27)37(44)25-13-19-34-30(23-25)29-22-24(12-18-33(29)41(34)4-2)36(43)28-9-7-8-10-31(28)39/h7-10,12-19,22-23H,3-6,11,20-21H2,1-2H3/b40-32+
• InChIKey: QVKFZYPUIOBZEP-GGPBTZDJSA-N
• XLogP: 10.15
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.11
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate?

The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate (CID 89202032) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate.

What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate?

The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate is CCCCCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3I)ccc1n2CC.

What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate?

The InChIKey is QVKFZYPUIOBZEP-GGPBTZDJSA-N. The full InChI is InChI=1S/C37H34ClIN2O4S/c1-3-5-6-11-35(42)45-40-32(20-21-46-27-16-14-26(38)15-17-27)37(44)25-13-19-34-30(23-25)29-22-24(12-18-33(29)41(34)4-2)36(43)28-9-7-8-10-31(28)39/h7-10,12-19,22-23H,3-6,11,20-21H2,1-2H3/b40-32+.

What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate?

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate has a molecular weight of 765.11 g/mol, XLogP of 10.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate is sourced from PubChem (CID 89202032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).