2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid

C15H17NO3S — CID 39079267

IUPAC2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
SMILESCCCOc1ccc(-c2c(C)sc(N)c2C(=O)O)cc1
InChIInChI=1S/C15H17NO3S/c1-3-8-19-11-6-4-10(5-7-11)12-9(2)20-14(16)13(12)15(17)18/h4-7H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyVSZNTRGQWCTOKP-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.79
Rot. Bonds5

About 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid

2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid (PubChem CID 39079267) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
PubChem CID39079267
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
SMILESCCCOc1ccc(-c2c(C)sc(N)c2C(=O)O)cc1
InChIInChI=1S/C15H17NO3S/c1-3-8-19-11-6-4-10(5-7-11)12-9(2)20-14(16)13(12)15(17)18/h4-7H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyVSZNTRGQWCTOKP-UHFFFAOYSA-N
XLogP3.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4-propoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485027
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 103199894
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
4-(4-propoxyphenyl)benzamide
CID 23771495
2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 53443474
2-amino-5-propoxybenzoic acid
CID 12719187
propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 25218940
2-(4-propoxyphenyl)benzoic acid
CID 62802761
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
3-chloro-5-(4-propoxyphenyl)benzoic acid
CID 107957184
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid (CID 39079267) is 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid is CCCOc1ccc(-c2c(C)sc(N)c2C(=O)O)cc1.
What is the InChIKey of 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid?
The InChIKey is VSZNTRGQWCTOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-8-19-11-6-4-10(5-7-11)12-9(2)20-14(16)13(12)15(17)18/h4-7H,3,8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid?
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 39079267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).