4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

C15H15NO5S — CID 773367

IUPAC4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)O)cc1OC
InChIInChI=1S/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHJIRMBCDMYOXQI-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.64
Rot. Bonds6

About 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (PubChem CID 773367) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
PubChem CID773367
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)O)cc1OC
InChIInChI=1S/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHJIRMBCDMYOXQI-UHFFFAOYSA-N
XLogP2.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 101228785
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
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N-(4,5-dimethoxy-2-methylphenyl)-2-thiophen-3-ylacetamide
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Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
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5-Ethyl-2-(3,4,5-trimethoxybenzamido)thiophene-3-carboxylic acid
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6-Thiophen-2-yl-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 373177
4,5-Dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoic acid
CID 839551
Methyl 4,5-dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoate
CID 995672
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 8933682
6,7-dimethoxy-2-(2-thienyl)-4H-3,1-benzoxazin-4-one
CID 405767
Methyl 2-benzamido-4,5-dimethoxybenzoate
CID 717865

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (CID 773367) is 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is COc1cc(NC(=O)Cc2cccs2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The InChIKey is HJIRMBCDMYOXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 773367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).