3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid

C18H20N2O6S — CID 119214192

IUPAC3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)CC(NC(C)=O)c2cccs2)c1OC
InChIInChI=1S/C18H20N2O6S/c1-10(21)19-12(15-5-4-6-27-15)9-16(22)20-13-7-11(18(23)24)8-14(25-2)17(13)26-3/h4-8,12H,9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyGGOZBGJJGMMCSF-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.67
Rot. Bonds8

About 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid (PubChem CID 119214192) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid
PubChem CID119214192
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)CC(NC(C)=O)c2cccs2)c1OC
InChIInChI=1S/C18H20N2O6S/c1-10(21)19-12(15-5-4-6-27-15)9-16(22)20-13-7-11(18(23)24)8-14(25-2)17(13)26-3/h4-8,12H,9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyGGOZBGJJGMMCSF-UHFFFAOYSA-N
XLogP2.67
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196317
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
CID 119214268
(3R)-3-acetamido-3-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 26127796
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3-acetamido-N-(2-bromophenyl)-3-thiophen-2-ylpropanamide
CID 51309268
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
CID 81085010
3-acetamido-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55487188
3-acetamido-N-(4-bromo-2-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 55499971
3-acetamido-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 47017517

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid (CID 119214192) is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)CC(NC(C)=O)c2cccs2)c1OC.
What is the InChIKey of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid?
The InChIKey is GGOZBGJJGMMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-10(21)19-12(15-5-4-6-27-15)9-16(22)20-13-7-11(18(23)24)8-14(25-2)17(13)26-3/h4-8,12H,9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid?
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).