N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C18H17N3O3S2 — CID 9465661

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ncnc2sccc12
InChIInChI=1S/C18H17N3O3S2/c1-21(9-12-2-3-14-15(8-12)24-6-5-23-14)16(22)10-26-18-13-4-7-25-17(13)19-11-20-18/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyIUHWEHUMMMNBSW-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.21
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 9465661) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID9465661
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ncnc2sccc12
InChIInChI=1S/C18H17N3O3S2/c1-21(9-12-2-3-14-15(8-12)24-6-5-23-14)16(22)10-26-18-13-4-7-25-17(13)19-11-20-18/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyIUHWEHUMMMNBSW-UHFFFAOYSA-N
XLogP3.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
T5282004
CID 2468821
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-4-piperidin-1-yl-thieno[2,3-d]pyrimidine
CID 2958647
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
4-Chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine
CID 3913718
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2454565
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2458404
5-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2949992

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 9465661) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ncnc2sccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is IUHWEHUMMMNBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-21(9-12-2-3-14-15(8-12)24-6-5-23-14)16(22)10-26-18-13-4-7-25-17(13)19-11-20-18/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 387.49 g/mol, XLogP of 3.21, 5 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-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 9465661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).