[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate

C35H25FN2O4S — CID 59012243

IUPAC[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(C(=O)c4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C35H25FN2O4S/c1-3-38-30-15-12-23(33(37-42-21(2)39)22-8-5-4-6-9-22)18-27(30)28-19-24(13-16-31(28)38)34(40)26-14-11-25(20-29(26)36)35(41)32-10-7-17-43-32/h4-20H,3H2,1-2H3/b37-33+
InChIKeyBAQHSIKYAIOGIV-LAWMERGMSA-N
MW588.66 g/mol
LogP7.79
Rot. Bonds8

About [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate

[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 59012243) has the molecular formula C35H25FN2O4S and a molecular weight of 588.66 g/mol. Its IUPAC name is [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
PubChem CID59012243
Molecular FormulaC35H25FN2O4S
Molecular Weight588.66 g/mol
Exact Mass588.15
IUPAC Name[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(C(=O)c4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C35H25FN2O4S/c1-3-38-30-15-12-23(33(37-42-21(2)39)22-8-5-4-6-9-22)18-27(30)28-19-24(13-16-31(28)38)34(40)26-14-11-25(20-29(26)36)35(41)32-10-7-17-43-32/h4-20H,3H2,1-2H3/b37-33+
InChIKeyBAQHSIKYAIOGIV-LAWMERGMSA-N
XLogP7.79
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (CID 59012243) is [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(C(=O)c4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is BAQHSIKYAIOGIV-LAWMERGMSA-N. The full InChI is InChI=1S/C35H25FN2O4S/c1-3-38-30-15-12-23(33(37-42-21(2)39)22-8-5-4-6-9-22)18-27(30)28-19-24(13-16-31(28)38)34(40)26-14-11-25(20-29(26)36)35(41)32-10-7-17-43-32/h4-20H,3H2,1-2H3/b37-33+.
What are the key properties of [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 588.66 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 59012243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).