3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide

C13H19N3O4S — CID 3419547

IUPAC3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCNC(C)=O)c(OC)n1
InChIInChI=1S/C13H19N3O4S/c1-9(17)14-8-21-7-6-11(18)15-10-4-5-12(19-2)16-13(10)20-3/h4-5H,6-8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyDABBGRWDMHVHPO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.25
Rot. Bonds8

About 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide

3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide (PubChem CID 3419547) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide
PubChem CID3419547
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCNC(C)=O)c(OC)n1
InChIInChI=1S/C13H19N3O4S/c1-9(17)14-8-21-7-6-11(18)15-10-4-5-12(19-2)16-13(10)20-3/h4-5H,6-8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyDABBGRWDMHVHPO-UHFFFAOYSA-N
XLogP1.25
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide?
The IUPAC name of 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide (CID 3419547) is 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide?
The canonical SMILES for 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide is COc1ccc(NC(=O)CCSCNC(C)=O)c(OC)n1.
What is the InChIKey of 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide?
The InChIKey is DABBGRWDMHVHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9(17)14-8-21-7-6-11(18)15-10-4-5-12(19-2)16-13(10)20-3/h4-5H,6-8H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide?
3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide has a molecular weight of 313.38 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)-N-(2,6-dimethoxy-3-pyridinyl)propanamide is sourced from PubChem (CID 3419547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).