N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C19H21N3O4S2 — CID 3239791

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C19H21N3O4S2/c1-3-22-18(24)17-13(8-11(2)28-17)21-19(22)27-10-16(23)20-12-4-5-14-15(9-12)26-7-6-25-14/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,23)
InChIKeyKQDQRMNYVOFDJH-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.80
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3239791) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3239791
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C19H21N3O4S2/c1-3-22-18(24)17-13(8-11(2)28-17)21-19(22)27-10-16(23)20-12-4-5-14-15(9-12)26-7-6-25-14/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,23)
InChIKeyKQDQRMNYVOFDJH-UHFFFAOYSA-N
XLogP2.80
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860074
2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2813960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135460604
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4130088
N-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]acetamide
CID 135410958
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
CID 649037
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2052841
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058790
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2058813
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155116
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155329
2-((3-(4-Ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155337

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3239791) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KQDQRMNYVOFDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-3-22-18(24)17-13(8-11(2)28-17)21-19(22)27-10-16(23)20-12-4-5-14-15(9-12)26-7-6-25-14/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3239791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).