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

C34H29IN2O4S — CID 143968806

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

[(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 143968806) has the molecular formula C34H29IN2O4S and a molecular weight of 688.59 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 143968806
• Molecular Formula: C34H29IN2O4S
• Molecular Weight: 688.59 g/mol
• Exact Mass: 688.09
• IUPAC Name: [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)/C(CCSc3ccc(C)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3I)ccc21
• InChI: InChI=1S/C34H29IN2O4S/c1-4-37-31-15-11-23(33(39)26-7-5-6-8-29(26)35)19-27(31)28-20-24(12-16-32(28)37)34(40)30(36-41-22(3)38)17-18-42-25-13-9-21(2)10-14-25/h5-16,19-20H,4,17-18H2,1-3H3/b36-30+
• InChIKey: WWZMYERIVVPFCO-FMIFUCRQSA-N
• XLogP: 8.24
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.59
LogP ≤ 5	8.24
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 143968806) is [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

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

The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)/C(CCSc3ccc(C)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3I)ccc21.

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

The InChIKey is WWZMYERIVVPFCO-FMIFUCRQSA-N. The full InChI is InChI=1S/C34H29IN2O4S/c1-4-37-31-15-11-23(33(39)26-7-5-6-8-29(26)35)19-27(31)28-20-24(12-16-32(28)37)34(40)30(36-41-22(3)38)17-18-42-25-13-9-21(2)10-14-25/h5-16,19-20H,4,17-18H2,1-3H3/b36-30+.

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

[(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 688.59 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 143968806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).