5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid

C19H21NO5S — CID 122110305

IUPAC5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C19H21NO5S/c1-2-11-25-14-5-3-13(4-6-14)16(21)8-10-18(22)20-12-15-7-9-17(26-15)19(23)24/h3-7,9H,2,8,10-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyMQJYIFKXZUSJOJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.51
Rot. Bonds10

About 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110305) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110305
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C19H21NO5S/c1-2-11-25-14-5-3-13(4-6-14)16(21)8-10-18(22)20-12-15-7-9-17(26-15)19(23)24/h3-7,9H,2,8,10-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyMQJYIFKXZUSJOJ-UHFFFAOYSA-N
XLogP3.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404
5-[[[4-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110606
N-(3-hydroxypropyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78796002
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
4-oxo-4-(4-propoxyphenyl)-N-(pyridin-3-ylmethyl)butanamide
CID 29175980
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8535518
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55509603
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)butanamide
CID 78774490
5-[[[2-(2-ethoxyethoxy)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110493
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55343004
4-(4-methylphenyl)-4-oxo-N-(4-propoxyphenyl)butanamide
CID 110493382

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110305) is 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid is CCCOc1ccc(C(=O)CCC(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MQJYIFKXZUSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-2-11-25-14-5-3-13(4-6-14)16(21)8-10-18(22)20-12-15-7-9-17(26-15)19(23)24/h3-7,9H,2,8,10-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).