3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid

C16H17NO5S — CID 45350859

IUPAC3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2cccs2)c(OC)c1
InChIInChI=1S/C16H17NO5S/c1-21-10-5-6-11(13(8-10)22-2)16(20)17-12(9-15(18)19)14-4-3-7-23-14/h3-8,12H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyTWCHOWSNEZHEGV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.71
Rot. Bonds7

About 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 45350859) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID45350859
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2cccs2)c(OC)c1
InChIInChI=1S/C16H17NO5S/c1-21-10-5-6-11(13(8-10)22-2)16(20)17-12(9-15(18)19)14-4-3-7-23-14/h3-8,12H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyTWCHOWSNEZHEGV-UHFFFAOYSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
2,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006385
4-[(2,4-dimethoxybenzoyl)amino]-5-phenylpentanoic acid
CID 120546954
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
2,4-dimethoxy-N-[(1S)-1-phenylethyl]benzamide
CID 814199
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
4-methoxy-2-(1-thiophen-2-ylpropylamino)benzoic acid
CID 81304393
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
2-fluoro-4-methoxy-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 27754688
4-amino-2-methoxy-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 107207953

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 45350859) is 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2cccs2)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is TWCHOWSNEZHEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-21-10-5-6-11(13(8-10)22-2)16(20)17-12(9-15(18)19)14-4-3-7-23-14/h3-8,12H,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 45350859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).