3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid

C13H17NO3S — CID 114285232

IUPAC3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CSCC2C)c1
InChIInChI=1S/C13H17NO3S/c1-9-7-18-8-13(9,12(15)16)14-10-4-3-5-11(6-10)17-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyJZPHRKYCFALAFP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds4

About 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid

3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid (PubChem CID 114285232) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
PubChem CID114285232
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CSCC2C)c1
InChIInChI=1S/C13H17NO3S/c1-9-7-18-8-13(9,12(15)16)14-10-4-3-5-11(6-10)17-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyJZPHRKYCFALAFP-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid
CID 65045078
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
CID 79952786
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
2,2-dicyclopropyl-2-(3-methoxyanilino)acetic acid
CID 112743373
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
(1S)-N-(3-methoxyphenyl)-2,2-diphenylcyclopropane-1-carboxamide
CID 780566
ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
CID 63910469

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid?
The IUPAC name of 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid (CID 114285232) is 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid is COc1cccc(NC2(C(=O)O)CSCC2C)c1.
What is the InChIKey of 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid?
The InChIKey is JZPHRKYCFALAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-7-18-8-13(9,12(15)16)14-10-4-3-5-11(6-10)17-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid?
3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid is sourced from PubChem (CID 114285232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).