[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate

C28H25N3O5S — CID 145264461

IUPAC[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2ccccc2)c2cc3ccc(/C(C)=N/OC(C)=O)cc3s2)cc1O
InChIInChI=1S/C28H25N3O5S/c1-17(29-35-19(3)32)21-10-11-22-15-28(37-27(22)14-21)31(23-8-6-5-7-9-23)24-12-13-25(26(34)16-24)18(2)30-36-20(4)33/h5-16,34H,1-4H3/b29-17+,30-18-
InChIKeyKFJCTLFWZAQSOL-AFVORURQSA-N
MW515.59 g/mol
LogP6.65
Rot. Bonds7

About [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate

[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate (PubChem CID 145264461) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate
PubChem CID145264461
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2ccccc2)c2cc3ccc(/C(C)=N/OC(C)=O)cc3s2)cc1O
InChIInChI=1S/C28H25N3O5S/c1-17(29-35-19(3)32)21-10-11-22-15-28(37-27(22)14-21)31(23-8-6-5-7-9-23)24-12-13-25(26(34)16-24)18(2)30-36-20(4)33/h5-16,34H,1-4H3/b29-17+,30-18-
InChIKeyKFJCTLFWZAQSOL-AFVORURQSA-N
XLogP6.65
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate
CID 172922549
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
[(E)-1-phenylethylideneamino] acetate
CID 5392489
2-N,2-N,6-N,6-N-tetraphenylthieno[2,3-f][1]benzothiole-2,6-diamine
CID 177268718
[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
CID 145264435
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 76742398
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
[(E)-1-naphthalen-2-ylethylideneamino] benzoate
CID 18602824
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate (CID 145264461) is [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1ccc(N(c2ccccc2)c2cc3ccc(/C(C)=N/OC(C)=O)cc3s2)cc1O.
What is the InChIKey of [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate?
The InChIKey is KFJCTLFWZAQSOL-AFVORURQSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-17(29-35-19(3)32)21-10-11-22-15-28(37-27(22)14-21)31(23-8-6-5-7-9-23)24-12-13-25(26(34)16-24)18(2)30-36-20(4)33/h5-16,34H,1-4H3/b29-17+,30-18-.
What are the key properties of [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate?
[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate has a molecular weight of 515.59 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate is sourced from PubChem (CID 145264461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).