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

C18H19N3O4S2 — CID 4547438

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C18H19N3O4S2/c1-3-21-17(23)16-12(6-10(2)27-16)20-18(21)26-8-15(22)19-11-4-5-13-14(7-11)25-9-24-13/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,19,22)
InChIKeyLPVJMGFAQXIAIW-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.76
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4547438) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-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-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4547438
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C18H19N3O4S2/c1-3-21-17(23)16-12(6-10(2)27-16)20-18(21)26-8-15(22)19-11-4-5-13-14(7-11)25-9-24-13/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,19,22)
InChIKeyLPVJMGFAQXIAIW-UHFFFAOYSA-N
XLogP2.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 7196788
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
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-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide
CID 2325736
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 2968841
(2Z)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998018
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998276
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139998
(E)-N-(benzo[d][1,3]dioxol-5-yl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
CID 3157888

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-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-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4547438) is N-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-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-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SC(C)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LPVJMGFAQXIAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-3-21-17(23)16-12(6-10(2)27-16)20-18(21)26-8-15(22)19-11-4-5-13-14(7-11)25-9-24-13/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 2.76, 5 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-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4547438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).