N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide

C26H20N4O4S — CID 67483206

IUPACN-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
SMILESCOc1cc(NC(=O)Cc2csc3ccccc23)ccc1C=NNC(=O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C26H20N4O4S/c1-34-23-12-20(29-25(32)11-19-15-35-24-5-3-2-4-21(19)24)8-6-17(23)14-28-30-26(33)16-7-9-22(31)18(10-16)13-27/h2-10,12,14-15,31H,11H2,1H3,(H,29,32)(H,30,33)
InChIKeyWADAEPBVKXLUJX-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.43
Rot. Bonds7

About N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide

N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide (PubChem CID 67483206) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
PubChem CID67483206
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC NameN-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
SMILESCOc1cc(NC(=O)Cc2csc3ccccc23)ccc1C=NNC(=O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C26H20N4O4S/c1-34-23-12-20(29-25(32)11-19-15-35-24-5-3-2-4-21(19)24)8-6-17(23)14-28-30-26(33)16-7-9-22(31)18(10-16)13-27/h2-10,12,14-15,31H,11H2,1H3,(H,29,32)(H,30,33)
InChIKeyWADAEPBVKXLUJX-UHFFFAOYSA-N
XLogP4.43
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide
CID 11081564
3-chloro-N-[(E)-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999330
3-chloro-N-[(E)-[4-[(3-cyanobenzoyl)amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999322
3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 59091935
N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 59092015
3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514128
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
3-cyano-N-[[4-(cyclopentanecarbonylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514484
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 55785516
N-[(4-methoxynaphthalen-1-yl)methylideneamino]-4-(pentanoylamino)benzamide
CID 4926033
3-acetamido-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 5404431

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The IUPAC name of N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide (CID 67483206) is N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide is COc1cc(NC(=O)Cc2csc3ccccc23)ccc1C=NNC(=O)c1ccc(O)c(C#N)c1.
What is the InChIKey of N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The InChIKey is WADAEPBVKXLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-34-23-12-20(29-25(32)11-19-15-35-24-5-3-2-4-21(19)24)8-6-17(23)14-28-30-26(33)16-7-9-22(31)18(10-16)13-27/h2-10,12,14-15,31H,11H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide?
N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide has a molecular weight of 484.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide is sourced from PubChem (CID 67483206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).