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

C23H21N3O4S2 — CID 3243779

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H21N3O4S2/c1-14-9-17-21(32-14)22(28)26(11-15-5-3-2-4-6-15)23(25-17)31-12-20(27)24-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14H,9,11-13H2,1H3,(H,24,27)
InChIKeyWGYABKZBKZPIDM-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.79
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3243779) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3243779
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H21N3O4S2/c1-14-9-17-21(32-14)22(28)26(11-15-5-3-2-4-6-15)23(25-17)31-12-20(27)24-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14H,9,11-13H2,1H3,(H,24,27)
InChIKeyWGYABKZBKZPIDM-UHFFFAOYSA-N
XLogP3.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]acetamide
CID 135410958
2-(Benzo[1,3]dioxol-5-ylcarbamoylmethanesulfinyl)-N-cyclopentylcarbamoylmethyl-N-m-tolyl-acetamide
CID 648192
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
N-(1,3-benzodioxol-5-yl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide
CID 660998
N-1,3-benzodioxol-5-yl-2-[(4-methylbenzyl)thio]acetamide
CID 976484
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
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
N-(3,4-diethoxyphenyl)-2-[methyl-[(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetamide
CID 2536956
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683
N-Benzo[1,3]dioxol-5-yl-2-benzylsulfanyl-propionamide
CID 2897529

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-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-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3243779) is N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-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-benzyl-6-methyl-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-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WGYABKZBKZPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-14-9-17-21(32-14)22(28)26(11-15-5-3-2-4-6-15)23(25-17)31-12-20(27)24-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14H,9,11-13H2,1H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 3.79, 6 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-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3243779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).