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

C35H27FN2O4S — CID 89322408

IUPAC[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(OCc4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C35H27FN2O4S/c1-3-38-32-15-11-24(34(37-42-22(2)39)23-8-5-4-6-9-23)18-29(32)30-19-25(12-16-33(30)38)35(40)28-14-13-26(20-31(28)36)41-21-27-10-7-17-43-27/h4-20H,3,21H2,1-2H3/b37-34+
InChIKeyJTIYOHFBYUQQQF-NFSLGCCLSA-N
MW590.68 g/mol
LogP8.14
Rot. Bonds9

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

[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 89322408) has the molecular formula C35H27FN2O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
PubChem CID89322408
Molecular FormulaC35H27FN2O4S
Molecular Weight590.68 g/mol
Exact Mass590.17
IUPAC Name[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(OCc4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C35H27FN2O4S/c1-3-38-32-15-11-24(34(37-42-22(2)39)23-8-5-4-6-9-23)18-29(32)30-19-25(12-16-33(30)38)35(40)28-14-13-26(20-31(28)36)41-21-27-10-7-17-43-27/h4-20H,3,21H2,1-2H3/b37-34+
InChIKeyJTIYOHFBYUQQQF-NFSLGCCLSA-N
XLogP8.14
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 58.14
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-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (CID 89322408) is [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(OCc4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is JTIYOHFBYUQQQF-NFSLGCCLSA-N. The full InChI is InChI=1S/C35H27FN2O4S/c1-3-38-32-15-11-24(34(37-42-22(2)39)23-8-5-4-6-9-23)18-29(32)30-19-25(12-16-33(30)38)35(40)28-14-13-26(20-31(28)36)41-21-27-10-7-17-43-27/h4-20H,3,21H2,1-2H3/b37-34+.
What are the key properties of [(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 590.68 g/mol, XLogP of 8.14, 9 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-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 89322408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).