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

C18H19N3O4S2 — CID 3240264

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1
InChIInChI=1S/C18H19N3O4S2/c1-10-7-12-16(27-10)17(23)21(2)18(20-12)26-9-15(22)19-11-3-4-13-14(8-11)25-6-5-24-13/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,22)
InChIKeyTULMGZHFDPHPQU-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.32
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3240264) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-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-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3240264
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1
InChIInChI=1S/C18H19N3O4S2/c1-10-7-12-16(27-10)17(23)21(2)18(20-12)26-9-15(22)19-11-3-4-13-14(8-11)25-6-5-24-13/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,22)
InChIKeyTULMGZHFDPHPQU-UHFFFAOYSA-N
XLogP2.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3240095
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
2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 666747
3-(4-ethoxyphenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756751
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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-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-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3240264) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-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-[(3,6-dimethyl-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-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is TULMGZHFDPHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-10-7-12-16(27-10)17(23)21(2)18(20-12)26-9-15(22)19-11-3-4-13-14(8-11)25-6-5-24-13/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 2.32, 4 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-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3240264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).