[(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C36H36N2O4S — CID 166933043

IUPAC[(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)C3=C(C)CCC(C)=C3)cc2c2cc(C(=O)/C(CCSc3ccc(C)cc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C36H36N2O4S/c1-6-38-33-15-11-26(35(40)29-19-23(3)7-10-24(29)4)20-30(33)31-21-27(12-16-34(31)38)36(41)32(37-42-25(5)39)17-18-43-28-13-8-22(2)9-14-28/h8-9,11-16,19-21H,6-7,10,17-18H2,1-5H3/b37-32+
InChIKeySILFUOQHJFOWND-BQNXFWFHSA-N
MW592.76 g/mol
LogP8.65
Rot. Bonds10

About [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 166933043) has the molecular formula C36H36N2O4S and a molecular weight of 592.76 g/mol. Its IUPAC name is [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
PubChem CID166933043
Molecular FormulaC36H36N2O4S
Molecular Weight592.76 g/mol
Exact Mass592.24
IUPAC Name[(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)C3=C(C)CCC(C)=C3)cc2c2cc(C(=O)/C(CCSc3ccc(C)cc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C36H36N2O4S/c1-6-38-33-15-11-26(35(40)29-19-23(3)7-10-24(29)4)20-30(33)31-21-27(12-16-34(31)38)36(41)32(37-42-25(5)39)17-18-43-28-13-8-22(2)9-14-28/h8-9,11-16,19-21H,6-7,10,17-18H2,1-5H3/b37-32+
InChIKeySILFUOQHJFOWND-BQNXFWFHSA-N
XLogP8.65
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 166933043) is [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C3=C(C)CCC(C)=C3)cc2c2cc(C(=O)/C(CCSc3ccc(C)cc3)=N/OC(C)=O)ccc21.
What is the InChIKey of [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is SILFUOQHJFOWND-BQNXFWFHSA-N. The full InChI is InChI=1S/C36H36N2O4S/c1-6-38-33-15-11-26(35(40)29-19-23(3)7-10-24(29)4)20-30(33)31-21-27(12-16-34(31)38)36(41)32(37-42-25(5)39)17-18-43-28-13-8-22(2)9-14-28/h8-9,11-16,19-21H,6-7,10,17-18H2,1-5H3/b37-32+.
What are the key properties of [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
[(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 592.76 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[6-(2,5-dimethylcyclohexa-1,5-diene-1-carbonyl)-9-ethylcarbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 166933043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).