[(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

C34H29N3O7S — CID 172985608

About [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

[(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (PubChem CID 172985608) has the molecular formula C34H29N3O7S and a molecular weight of 623.69 g/mol. Its IUPAC name is [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
• PubChem CID: 172985608
• Molecular Formula: C34H29N3O7S
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.17
• IUPAC Name: [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
• SMILES: CC(=O)O/N=C(/C)c1ccc(-n2c3ccc(C(=O)CCN(OC(C)=O)C(C)=O)cc3c3cc(C(=O)c4cccs4)ccc32)cc1
• InChI: InChI=1S/C34H29N3O7S/c1-20(35-43-22(3)39)24-7-11-27(12-8-24)37-30-13-9-25(32(41)15-16-36(21(2)38)44-23(4)40)18-28(30)29-19-26(10-14-31(29)37)34(42)33-6-5-17-45-33/h5-14,17-19H,15-16H2,1-4H3/b35-20-
• InChIKey: FYYAPHPLAWFBKT-OJYCWLPVSA-N
• XLogP: 6.26
• TPSA: 124.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

The IUPAC name of [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (CID 172985608) is [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.

What is the SMILES notation for [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

The canonical SMILES for [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1ccc(-n2c3ccc(C(=O)CCN(OC(C)=O)C(C)=O)cc3c3cc(C(=O)c4cccs4)ccc32)cc1.

What is the InChIKey of [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

The InChIKey is FYYAPHPLAWFBKT-OJYCWLPVSA-N. The full InChI is InChI=1S/C34H29N3O7S/c1-20(35-43-22(3)39)24-7-11-27(12-8-24)37-30-13-9-25(32(41)15-16-36(21(2)38)44-23(4)40)18-28(30)29-19-26(10-14-31(29)37)34(42)33-6-5-17-45-33/h5-14,17-19H,15-16H2,1-4H3/b35-20-.

What are the key properties of [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?

[(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate has a molecular weight of 623.69 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 172985608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).