3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid

C13H17NO3S — CID 79950602

IUPAC3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid
SMILESCOc1ccccc1NC1(C(=O)O)CSC(C)C1
InChIInChI=1S/C13H17NO3S/c1-9-7-13(8-18-9,12(15)16)14-10-5-3-4-6-11(10)17-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyMINVCZUWWQZJAG-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.46
Rot. Bonds4

About 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid

3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid (PubChem CID 79950602) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid
PubChem CID79950602
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid
SMILESCOc1ccccc1NC1(C(=O)O)CSC(C)C1
InChIInChI=1S/C13H17NO3S/c1-9-7-13(8-18-9,12(15)16)14-10-5-3-4-6-11(10)17-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyMINVCZUWWQZJAG-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylamino)-5-methylthiolane-3-carboxylic acid
CID 79950599
3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile
CID 79949762
methyl 1-(2-methoxyanilino)cyclopropane-1-carboxylate
CID 103439505
1-(2-methoxyanilino)-4-propylcyclohexane-1-carboxylic acid
CID 60994309
1-(2-methoxyanilino)cyclobutane-1-carboxamide
CID 60996883
methyl 1-(2-methoxyanilino)cyclohexane-1-carboxylate
CID 54890268
methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
CID 79949297
methyl 4-(2-methoxyanilino)piperidine-4-carboxylate
CID 61245036
methyl 3-ethyl-1-(2-methoxyanilino)cyclopentane-1-carboxylate
CID 64513805
ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate
CID 54890456
3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 60993873
1-(2-methoxyanilino)-3-propan-2-ylcyclohexane-1-carboxamide
CID 107449310

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid (CID 79950602) is 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid is COc1ccccc1NC1(C(=O)O)CSC(C)C1.
What is the InChIKey of 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid?
The InChIKey is MINVCZUWWQZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-7-13(8-18-9,12(15)16)14-10-5-3-4-6-11(10)17-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid?
3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid is sourced from PubChem (CID 79950602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).