[(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate

C29H29N3O6S — CID 59500062

About [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate

[(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate (PubChem CID 59500062) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate
• PubChem CID: 59500062
• Molecular Formula: C29H29N3O6S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.18
• IUPAC Name: [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C29H29N3O6S/c1-6-31-26-11-9-21(25(30-37-19(4)34)14-17(2)32(18(3)33)38-20(5)35)15-23(26)24-16-22(10-12-27(24)31)29(36)28-8-7-13-39-28/h7-13,15-17H,6,14H2,1-5H3/b30-25+
• InChIKey: HIHDNYBLDPGUSK-QCWLDUFUSA-N
• XLogP: 5.48
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate?

The IUPAC name of [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate (CID 59500062) is [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate.

What is the SMILES notation for [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate?

The canonical SMILES for [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate is CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate?

The InChIKey is HIHDNYBLDPGUSK-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-6-31-26-11-9-21(25(30-37-19(4)34)14-17(2)32(18(3)33)38-20(5)35)15-23(26)24-16-22(10-12-27(24)31)29(36)28-8-7-13-39-28/h7-13,15-17H,6,14H2,1-5H3/b30-25+.

What are the key properties of [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate?

[(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate has a molecular weight of 547.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate is sourced from PubChem (CID 59500062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).