(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C15H18N2O6S — CID 29101880

IUPAC(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)c1
InChIInChI=1S/C15H18N2O6S/c1-22-8-3-4-11(23-2)9(5-8)16-13(18)6-12-14(19)17-10(7-24-12)15(20)21/h3-5,10,12H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+/m1/s1
InChIKeyNSLBSQWNSLYGNH-PWSUYJOCSA-N
MW354.38 g/mol
LogP0.72
Rot. Bonds6

About (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 29101880) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID29101880
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)c1
InChIInChI=1S/C15H18N2O6S/c1-22-8-3-4-11(23-2)9(5-8)16-13(18)6-12-14(19)17-10(7-24-12)15(20)21/h3-5,10,12H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+/m1/s1
InChIKeyNSLBSQWNSLYGNH-PWSUYJOCSA-N
XLogP0.72
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41002398
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691540
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,5-dimethoxyphenyl)acetamide;hydrochloride
CID 119674276
N-(2,5-dimethoxyphenyl)-2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 2140715

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 29101880) is (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is COc1ccc(OC)c(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)c1.
What is the InChIKey of (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is NSLBSQWNSLYGNH-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-22-8-3-4-11(23-2)9(5-8)16-13(18)6-12-14(19)17-10(7-24-12)15(20)21/h3-5,10,12H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+/m1/s1.
What are the key properties of (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 29101880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).