N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide

C20H22N4O3S — CID 7424337

IUPACN-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCc1cnc2c(c1SCC(=O)NCc1ccccc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H22N4O3S/c1-4-14-11-22-18-16(19(26)24(3)20(27)23(18)2)17(14)28-12-15(25)21-10-13-8-6-5-7-9-13/h5-9,11H,4,10,12H2,1-3H3,(H,21,25)
InChIKeyAHRHKJHOIMMWAE-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.60
Rot. Bonds6

About N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide

N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 7424337) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID7424337
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCc1cnc2c(c1SCC(=O)NCc1ccccc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H22N4O3S/c1-4-14-11-22-18-16(19(26)24(3)20(27)23(18)2)17(14)28-12-15(25)21-10-13-8-6-5-7-9-13/h5-9,11H,4,10,12H2,1-3H3,(H,21,25)
InChIKeyAHRHKJHOIMMWAE-UHFFFAOYSA-N
XLogP1.60
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide (CID 7424337) is N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide is CCc1cnc2c(c1SCC(=O)NCc1ccccc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is AHRHKJHOIMMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-14-11-22-18-16(19(26)24(3)20(27)23(18)2)17(14)28-12-15(25)21-10-13-8-6-5-7-9-13/h5-9,11H,4,10,12H2,1-3H3,(H,21,25).
What are the key properties of N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 398.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 7424337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).