3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid

C12H17NO4S — CID 62686419

IUPAC3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid
SMILESCCCOCCC(=O)Nc1cc(C)c(C(=O)O)s1
InChIInChI=1S/C12H17NO4S/c1-3-5-17-6-4-9(14)13-10-7-8(2)11(18-10)12(15)16/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIKORCMGQPUMRLK-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.51
Rot. Bonds7

About 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid

3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid (PubChem CID 62686419) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid
PubChem CID62686419
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid
SMILESCCCOCCC(=O)Nc1cc(C)c(C(=O)O)s1
InChIInChI=1S/C12H17NO4S/c1-3-5-17-6-4-9(14)13-10-7-8(2)11(18-10)12(15)16/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIKORCMGQPUMRLK-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid (CID 62686419) is 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid is CCCOCCC(=O)Nc1cc(C)c(C(=O)O)s1.
What is the InChIKey of 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid?
The InChIKey is IKORCMGQPUMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-5-17-6-4-9(14)13-10-7-8(2)11(18-10)12(15)16/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid?
3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 62686419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).