3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid

C16H17NO5S — CID 119214268

IUPAC3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)C(C)c2cccs2)c1OC
InChIInChI=1S/C16H17NO5S/c1-9(13-5-4-6-23-13)15(18)17-11-7-10(16(19)20)8-12(21-2)14(11)22-3/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyWTAFWGPPSKXNEI-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.21
Rot. Bonds6

About 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid

3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid (PubChem CID 119214268) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
PubChem CID119214268
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)C(C)c2cccs2)c1OC
InChIInChI=1S/C16H17NO5S/c1-9(13-5-4-6-23-13)15(18)17-11-7-10(16(19)20)8-12(21-2)14(11)22-3/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyWTAFWGPPSKXNEI-UHFFFAOYSA-N
XLogP3.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid
CID 119214192
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214305
3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214256
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
(2R)-N-[2-(methylaminomethyl)phenyl]-2-thiophen-2-ylpropanamide
CID 99776048
N-[4-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-thiophen-2-ylpropanamide
CID 58432610
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733
3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
CID 167943258
3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid
CID 167759672

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid (CID 119214268) is 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid is COc1cc(C(=O)O)cc(NC(=O)C(C)c2cccs2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid?
The InChIKey is WTAFWGPPSKXNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-9(13-5-4-6-23-13)15(18)17-11-7-10(16(19)20)8-12(21-2)14(11)22-3/h4-9H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid?
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid is sourced from PubChem (CID 119214268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).