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

C15H17NO3S — CID 83035572

IUPAC3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OC(C)C)c2)sc(C(=O)O)c1N
InChIInChI=1S/C15H17NO3S/c1-8(2)19-11-6-4-5-10(7-11)13-9(3)12(16)14(20-13)15(17)18/h4-8H,16H2,1-3H3,(H,17,18)
InChIKeyZBDOAIGFMFIVDQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.79
Rot. Bonds4

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

3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid (PubChem CID 83035572) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
PubChem CID83035572
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OC(C)C)c2)sc(C(=O)O)c1N
InChIInChI=1S/C15H17NO3S/c1-8(2)19-11-6-4-5-10(7-11)13-9(3)12(16)14(20-13)15(17)18/h4-8H,16H2,1-3H3,(H,17,18)
InChIKeyZBDOAIGFMFIVDQ-UHFFFAOYSA-N
XLogP3.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid (CID 83035572) is 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid is Cc1c(-c2cccc(OC(C)C)c2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is ZBDOAIGFMFIVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-8(2)19-11-6-4-5-10(7-11)13-9(3)12(16)14(20-13)15(17)18/h4-8H,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid?
3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-(3-propan-2-yloxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 83035572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).