N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide

C21H22N4O6S — CID 46354944

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOCc1cnc2c(c1SCC(=O)NCc1ccc3c(c1)OCO3)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N4O6S/c1-24-19-17(20(27)25(2)21(24)28)18(13(8-23-19)9-29-3)32-10-16(26)22-7-12-4-5-14-15(6-12)31-11-30-14/h4-6,8H,7,9-11H2,1-3H3,(H,22,26)
InChIKeyNUSUOCJOXVDZOM-UHFFFAOYSA-N
MW458.50 g/mol
LogP0.92
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 46354944) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID46354944
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOCc1cnc2c(c1SCC(=O)NCc1ccc3c(c1)OCO3)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N4O6S/c1-24-19-17(20(27)25(2)21(24)28)18(13(8-23-19)9-29-3)32-10-16(26)22-7-12-4-5-14-15(6-12)31-11-30-14/h4-6,8H,7,9-11H2,1-3H3,(H,22,26)
InChIKeyNUSUOCJOXVDZOM-UHFFFAOYSA-N
XLogP0.92
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5310185
N-(1,3-benzodioxol-5-yl)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827571
2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 26844553
2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile
CID 26844601
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 5323199
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212553
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 46354944) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide is COCc1cnc2c(c1SCC(=O)NCc1ccc3c(c1)OCO3)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is NUSUOCJOXVDZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-24-19-17(20(27)25(2)21(24)28)18(13(8-23-19)9-29-3)32-10-16(26)22-7-12-4-5-14-15(6-12)31-11-30-14/h4-6,8H,7,9-11H2,1-3H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 458.50 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 46354944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).