N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C19H19N3O3S2 — CID 39083209

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1cc2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(C)nc2s1
InChIInChI=1S/C19H19N3O3S2/c1-3-13-7-14-18(21-11(2)22-19(14)27-13)26-9-17(23)20-8-12-4-5-15-16(6-12)25-10-24-15/h4-7H,3,8-10H2,1-2H3,(H,20,23)
InChIKeyZGJUYNGNDNCWQA-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.70
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 39083209) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID39083209
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1cc2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(C)nc2s1
InChIInChI=1S/C19H19N3O3S2/c1-3-13-7-14-18(21-11(2)22-19(14)27-13)26-9-17(23)20-8-12-4-5-15-16(6-12)25-10-24-15/h4-7H,3,8-10H2,1-2H3,(H,20,23)
InChIKeyZGJUYNGNDNCWQA-UHFFFAOYSA-N
XLogP3.70
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3218936
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18101447
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
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CID 661987
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325057
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 39083209) is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CCc1cc2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(C)nc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is ZGJUYNGNDNCWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-3-13-7-14-18(21-11(2)22-19(14)27-13)26-9-17(23)20-8-12-4-5-15-16(6-12)25-10-24-15/h4-7H,3,8-10H2,1-2H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 401.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 39083209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).