[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

C37H34N4O8S — CID 59349774

IUPAC[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(-n2c3ccc(C(=O)c4cccs4)cc3c3cc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/OC(C)=O)ccc32)cc1
InChIInChI=1S/C37H34N4O8S/c1-21(41(23(3)42)49-26(6)45)18-33(39-48-25(5)44)28-11-15-34-31(19-28)32-20-29(37(46)36-8-7-17-50-36)12-16-35(32)40(34)30-13-9-27(10-14-30)22(2)38-47-24(4)43/h7-17,19-21H,18H2,1-6H3/b38-22?,39-33+
InChIKeyUBYGLJGGOFJOBV-SYIDCMISSA-N
MW694.77 g/mol
LogP6.74
Rot. Bonds10

About [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (PubChem CID 59349774) has the molecular formula C37H34N4O8S and a molecular weight of 694.77 g/mol. Its IUPAC name is [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
PubChem CID59349774
Molecular FormulaC37H34N4O8S
Molecular Weight694.77 g/mol
Exact Mass694.21
IUPAC Name[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(-n2c3ccc(C(=O)c4cccs4)cc3c3cc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/OC(C)=O)ccc32)cc1
InChIInChI=1S/C37H34N4O8S/c1-21(41(23(3)42)49-26(6)45)18-33(39-48-25(5)44)28-11-15-34-31(19-28)32-20-29(37(46)36-8-7-17-50-36)12-16-35(32)40(34)30-13-9-27(10-14-30)22(2)38-47-24(4)43/h7-17,19-21H,18H2,1-6H3/b38-22?,39-33+
InChIKeyUBYGLJGGOFJOBV-SYIDCMISSA-N
XLogP6.74
TPSA145.93 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
The IUPAC name of [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (CID 59349774) is [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
The canonical SMILES for [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc(-n2c3ccc(C(=O)c4cccs4)cc3c3cc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/OC(C)=O)ccc32)cc1.
What is the InChIKey of [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
The InChIKey is UBYGLJGGOFJOBV-SYIDCMISSA-N. The full InChI is InChI=1S/C37H34N4O8S/c1-21(41(23(3)42)49-26(6)45)18-33(39-48-25(5)44)28-11-15-34-31(19-28)32-20-29(37(46)36-8-7-17-50-36)12-16-35(32)40(34)30-13-9-27(10-14-30)22(2)38-47-24(4)43/h7-17,19-21H,18H2,1-6H3/b38-22?,39-33+.
What are the key properties of [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate has a molecular weight of 694.77 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 59349774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).