[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate

C33H38N2O6S — CID 130271917

IUPAC[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\CC)C(=O)c1ccc2sc3ccc(C(=O)/C(CCC4CCCC4)=N/OC(=O)CCC)cc3c2c1
InChIInChI=1S/C33H38N2O6S/c1-4-9-30(36)40-34-26(6-3)32(38)22-14-17-28-24(19-22)25-20-23(15-18-29(25)42-28)33(39)27(35-41-31(37)10-5-2)16-13-21-11-7-8-12-21/h14-15,17-21H,4-13,16H2,1-3H3/b34-26+,35-27+
InChIKeyBUJADKDSRHURCB-ZBGIORHCSA-N
MW590.74 g/mol
LogP8.20
Rot. Bonds14

About [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate

[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate (PubChem CID 130271917) has the molecular formula C33H38N2O6S and a molecular weight of 590.74 g/mol. Its IUPAC name is [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate.

Molecular Properties

Compound Name[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate
PubChem CID130271917
Molecular FormulaC33H38N2O6S
Molecular Weight590.74 g/mol
Exact Mass590.25
IUPAC Name[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\CC)C(=O)c1ccc2sc3ccc(C(=O)/C(CCC4CCCC4)=N/OC(=O)CCC)cc3c2c1
InChIInChI=1S/C33H38N2O6S/c1-4-9-30(36)40-34-26(6-3)32(38)22-14-17-28-24(19-22)25-20-23(15-18-29(25)42-28)33(39)27(35-41-31(37)10-5-2)16-13-21-11-7-8-12-21/h14-15,17-21H,4-13,16H2,1-3H3/b34-26+,35-27+
InChIKeyBUJADKDSRHURCB-ZBGIORHCSA-N
XLogP8.20
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate?
The IUPAC name of [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate (CID 130271917) is [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate.
What is the SMILES notation for [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate?
The canonical SMILES for [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate is CCCC(=O)O/N=C(\CC)C(=O)c1ccc2sc3ccc(C(=O)/C(CCC4CCCC4)=N/OC(=O)CCC)cc3c2c1.
What is the InChIKey of [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate?
The InChIKey is BUJADKDSRHURCB-ZBGIORHCSA-N. The full InChI is InChI=1S/C33H38N2O6S/c1-4-9-30(36)40-34-26(6-3)32(38)22-14-17-28-24(19-22)25-20-23(15-18-29(25)42-28)33(39)27(35-41-31(37)10-5-2)16-13-21-11-7-8-12-21/h14-15,17-21H,4-13,16H2,1-3H3/b34-26+,35-27+.
What are the key properties of [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate?
[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate has a molecular weight of 590.74 g/mol, XLogP of 8.20, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate is sourced from PubChem (CID 130271917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).