5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

C17H18N2O4S — CID 8860547

IUPAC5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)COc1c(C)cccc1C)c1ccc(C(=O)O)s1
InChIInChI=1S/C17H18N2O4S/c1-10-5-4-6-11(2)16(10)23-9-15(20)19-18-12(3)13-7-8-14(24-13)17(21)22/h4-8H,9H2,1-3H3,(H,19,20)(H,21,22)/b18-12-
InChIKeyYSSFWUHZTFHFBL-PDGQHHTCSA-N
MW346.41 g/mol
LogP2.98
Rot. Bonds6

About 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 8860547) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID8860547
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)COc1c(C)cccc1C)c1ccc(C(=O)O)s1
InChIInChI=1S/C17H18N2O4S/c1-10-5-4-6-11(2)16(10)23-9-15(20)19-18-12(3)13-7-8-14(24-13)17(21)22/h4-8H,9H2,1-3H3,(H,19,20)(H,21,22)/b18-12-
InChIKeyYSSFWUHZTFHFBL-PDGQHHTCSA-N
XLogP2.98
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826478
2-(2,6-dimethylphenoxy)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 763872
2-(2,6-dimethylphenoxy)-N-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]acetamide
CID 135710565
N-[1-(4-chlorophenyl)ethylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 909276
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-phenoxyacetamide
CID 6176137
2-(2,6-dimethylphenoxy)-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 4599230
5-[(Z)-C-methyl-N-(2-methylanilino)carbonimidoyl]thiophene-2-carboxylic acid
CID 8825867
5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid
CID 6261064
5-[(Z)-N-[[2-(4-ethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate
CID 8826467
2-(2,6-dimethylphenoxy)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 909240
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 6309805

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 8860547) is 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is C/C(=N/NC(=O)COc1c(C)cccc1C)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is YSSFWUHZTFHFBL-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-5-4-6-11(2)16(10)23-9-15(20)19-18-12(3)13-7-8-14(24-13)17(21)22/h4-8H,9H2,1-3H3,(H,19,20)(H,21,22)/b18-12-.
What are the key properties of 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 8860547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).