N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C17H17N3O4S2 — CID 3571073

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(C)c(=O)c2S1
InChIInChI=1S/C17H17N3O4S2/c1-9-5-11-15(26-9)16(22)20(2)17(19-11)25-7-14(21)18-10-3-4-12-13(6-10)24-8-23-12/h3-4,6,9H,5,7-8H2,1-2H3,(H,18,21)
InChIKeyVJAGZHTVFNDXTG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.28
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3571073) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3571073
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(C)c(=O)c2S1
InChIInChI=1S/C17H17N3O4S2/c1-9-5-11-15(26-9)16(22)20(2)17(19-11)25-7-14(21)18-10-3-4-12-13(6-10)24-8-23-12/h3-4,6,9H,5,7-8H2,1-2H3,(H,18,21)
InChIKeyVJAGZHTVFNDXTG-UHFFFAOYSA-N
XLogP2.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40625844
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4151799
2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 42126813
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7100972
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7100918
2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7100953
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4047137
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7100900
N-(1,3-benzothiazol-2-yl)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7100937
N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563096
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3493910
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 5153440

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3571073) is N-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(C)c(=O)c2S1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is VJAGZHTVFNDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-9-5-11-15(26-9)16(22)20(2)17(19-11)25-7-14(21)18-10-3-4-12-13(6-10)24-8-23-12/h3-4,6,9H,5,7-8H2,1-2H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3571073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).