2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide

C14H20N2O4S — CID 107769128

IUPAC2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(CS)NC(C)=O)cc1OC
InChIInChI=1S/C14H20N2O4S/c1-9(17)16-11(8-21)14(18)15-7-10-4-5-12(19-2)13(6-10)20-3/h4-6,11,21H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQIPUMDKOCHCDJQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.75
Rot. Bonds7

About 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide

2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 107769128) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide
PubChem CID107769128
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(CS)NC(C)=O)cc1OC
InChIInChI=1S/C14H20N2O4S/c1-9(17)16-11(8-21)14(18)15-7-10-4-5-12(19-2)13(6-10)20-3/h4-6,11,21H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQIPUMDKOCHCDJQ-UHFFFAOYSA-N
XLogP0.75
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.75
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

(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
CID 107769158
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 112522401
2-acetamido-2-cyclopentyl-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 55635162
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-4-methoxybutanamide
CID 62473722

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide (CID 107769128) is 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide is COc1ccc(CNC(=O)C(CS)NC(C)=O)cc1OC.
What is the InChIKey of 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is QIPUMDKOCHCDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9(17)16-11(8-21)14(18)15-7-10-4-5-12(19-2)13(6-10)20-3/h4-6,11,21H,7-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide?
2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 312.39 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).