methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate

C12H16N2O3S — CID 2108154

IUPACmethyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O
InChIInChI=1S/C12H16N2O3S/c1-6-7(2)10(11(13)16)12(14-8(6)3)18-5-9(15)17-4/h5H2,1-4H3,(H2,13,16)
InChIKeyUPCVNKWLEOWVCZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate

methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 2108154) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID2108154
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O
InChIInChI=1S/C12H16N2O3S/c1-6-7(2)10(11(13)16)12(14-8(6)3)18-5-9(15)17-4/h5H2,1-4H3,(H2,13,16)
InChIKeyUPCVNKWLEOWVCZ-UHFFFAOYSA-N
XLogP1.37
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate (CID 2108154) is methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate is COC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O.
What is the InChIKey of methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is UPCVNKWLEOWVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-6-7(2)10(11(13)16)12(14-8(6)3)18-5-9(15)17-4/h5H2,1-4H3,(H2,13,16).
What are the key properties of methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate?
methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 268.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 2108154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).