methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate

C13H18N2O3S — CID 114232879

IUPACmethyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
SMILESCCCNC(=O)CSCc1ccc(C(=O)OC)cn1
InChIInChI=1S/C13H18N2O3S/c1-3-6-14-12(16)9-19-8-11-5-4-10(7-15-11)13(17)18-2/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,16)
InChIKeyDGYVSILFNUWTMS-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.63
Rot. Bonds7

About methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate

methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate (PubChem CID 114232879) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
PubChem CID114232879
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
SMILESCCCNC(=O)CSCc1ccc(C(=O)OC)cn1
InChIInChI=1S/C13H18N2O3S/c1-3-6-14-12(16)9-19-8-11-5-4-10(7-15-11)13(17)18-2/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,16)
InChIKeyDGYVSILFNUWTMS-UHFFFAOYSA-N
XLogP1.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate (CID 114232879) is methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate is CCCNC(=O)CSCc1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
The InChIKey is DGYVSILFNUWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-6-14-12(16)9-19-8-11-5-4-10(7-15-11)13(17)18-2/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,16).
What are the key properties of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 114232879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).