[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate

C47H42N4O6S2 — CID 166654186

IUPAC[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCC/C(=N\OC(C)=O)c3ccc4c(c3)c3cc(C(O)c5cccs5)ccc3n4CC)=N/OC(C)=O)ccc21
InChIInChI=1S/C47H42N4O6S2/c1-5-50-40-18-14-30(24-34(40)36-26-32(16-20-42(36)50)46(54)44-12-8-22-58-44)38(48-56-28(3)52)10-7-11-39(49-57-29(4)53)31-15-19-41-35(25-31)37-27-33(17-21-43(37)51(41)6-2)47(55)45-13-9-23-59-45/h8-9,12-27,46,54H,5-7,10-11H2,1-4H3/b48-38+,49-39+
InChIKeyJHVGIHOZVCBFCQ-RPPAKLHYSA-N
MW823.01 g/mol
LogP10.78
Rot. Bonds14

About [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate

[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate (PubChem CID 166654186) has the molecular formula C47H42N4O6S2 and a molecular weight of 823.01 g/mol. Its IUPAC name is [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
PubChem CID166654186
Molecular FormulaC47H42N4O6S2
Molecular Weight823.01 g/mol
Exact Mass822.25
IUPAC Name[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCC/C(=N\OC(C)=O)c3ccc4c(c3)c3cc(C(O)c5cccs5)ccc3n4CC)=N/OC(C)=O)ccc21
InChIInChI=1S/C47H42N4O6S2/c1-5-50-40-18-14-30(24-34(40)36-26-32(16-20-42(36)50)46(54)44-12-8-22-58-44)38(48-56-28(3)52)10-7-11-39(49-57-29(4)53)31-15-19-41-35(25-31)37-27-33(17-21-43(37)51(41)6-2)47(55)45-13-9-23-59-45/h8-9,12-27,46,54H,5-7,10-11H2,1-4H3/b48-38+,49-39+
InChIKeyJHVGIHOZVCBFCQ-RPPAKLHYSA-N
XLogP10.78
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.01
LogP ≤ 510.78
H-Bond Donors ≤ 51
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 [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate?
The IUPAC name of [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate (CID 166654186) is [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate.
What is the SMILES notation for [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate?
The canonical SMILES for [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate is CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCC/C(=N\OC(C)=O)c3ccc4c(c3)c3cc(C(O)c5cccs5)ccc3n4CC)=N/OC(C)=O)ccc21.
What is the InChIKey of [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate?
The InChIKey is JHVGIHOZVCBFCQ-RPPAKLHYSA-N. The full InChI is InChI=1S/C47H42N4O6S2/c1-5-50-40-18-14-30(24-34(40)36-26-32(16-20-42(36)50)46(54)44-12-8-22-58-44)38(48-56-28(3)52)10-7-11-39(49-57-29(4)53)31-15-19-41-35(25-31)37-27-33(17-21-43(37)51(41)6-2)47(55)45-13-9-23-59-45/h8-9,12-27,46,54H,5-7,10-11H2,1-4H3/b48-38+,49-39+.
What are the key properties of [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate?
[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate has a molecular weight of 823.01 g/mol, XLogP of 10.78, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate is sourced from PubChem (CID 166654186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).