2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide

C13H17ClN2O4S — CID 107768964

IUPAC2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(OC)c(NC(=O)C(CS)NC(C)=O)cc1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-7(17)15-10(6-21)13(18)16-9-4-8(14)11(19-2)5-12(9)20-3/h4-5,10,21H,6H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyUNNAOYSQFPWYTM-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.73
Rot. Bonds6

About 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide

2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide (PubChem CID 107768964) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide
PubChem CID107768964
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(OC)c(NC(=O)C(CS)NC(C)=O)cc1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-7(17)15-10(6-21)13(18)16-9-4-8(14)11(19-2)5-12(9)20-3/h4-5,10,21H,6H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyUNNAOYSQFPWYTM-UHFFFAOYSA-N
XLogP1.73
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-(methylamino)propanamide
CID 62639099
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181908
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxypropanamide
CID 81081918
N-(4-chloro-2,5-dimethoxyphenyl)-2-methylpentanamide
CID 2903868
4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid
CID 64895589
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
3-acetamido-3-(4-bromophenyl)-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 112772747
2-bromo-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 107902838
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide (CID 107768964) is 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide is COc1cc(OC)c(NC(=O)C(CS)NC(C)=O)cc1Cl.
What is the InChIKey of 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide?
The InChIKey is UNNAOYSQFPWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-7(17)15-10(6-21)13(18)16-9-4-8(14)11(19-2)5-12(9)20-3/h4-5,10,21H,6H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide?
2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide has a molecular weight of 332.81 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107768964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).