[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C16H19N3O3S2 — CID 34425687

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)N(C)Cc2ccsc2)n1
InChIInChI=1S/C16H19N3O3S2/c1-11-6-12(2)18-16(17-11)24-10-15(21)22-8-14(20)19(3)7-13-4-5-23-9-13/h4-6,9H,7-8,10H2,1-3H3
InChIKeyZBSURQSYYQYDCX-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.45
Rot. Bonds7

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 34425687) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID34425687
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)N(C)Cc2ccsc2)n1
InChIInChI=1S/C16H19N3O3S2/c1-11-6-12(2)18-16(17-11)24-10-15(21)22-8-14(20)19(3)7-13-4-5-23-9-13/h4-6,9H,7-8,10H2,1-3H3
InChIKeyZBSURQSYYQYDCX-UHFFFAOYSA-N
XLogP2.45
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 34425687) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)N(C)Cc2ccsc2)n1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is ZBSURQSYYQYDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-11-6-12(2)18-16(17-11)24-10-15(21)22-8-14(20)19(3)7-13-4-5-23-9-13/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 365.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 34425687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).