N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C19H19N3O3S2 — CID 42883799

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1ncnc2sccc12
InChIInChI=1S/C19H19N3O3S2/c1-2-22(9-13-10-24-15-5-3-4-6-16(15)25-13)17(23)11-27-19-14-7-8-26-18(14)20-12-21-19/h3-8,12-13H,2,9-11H2,1H3
InChIKeyFPDLEYJGVZLOJO-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.47
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 42883799) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID42883799
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1ncnc2sccc12
InChIInChI=1S/C19H19N3O3S2/c1-2-22(9-13-10-24-15-5-3-4-6-16(15)25-13)17(23)11-27-19-14-7-8-26-18(14)20-12-21-19/h3-8,12-13H,2,9-11H2,1H3
InChIKeyFPDLEYJGVZLOJO-UHFFFAOYSA-N
XLogP3.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 46672624
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 4605650
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18202304
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 43012531
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848507
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16571759
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9467255
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 46798962
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 42883799) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is CCN(CC1COc2ccccc2O1)C(=O)CSc1ncnc2sccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is FPDLEYJGVZLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-2-22(9-13-10-24-15-5-3-4-6-16(15)25-13)17(23)11-27-19-14-7-8-26-18(14)20-12-21-19/h3-8,12-13H,2,9-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 401.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 42883799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).