N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C20H21N3O3S2 — CID 9440058

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1cc2c(SCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ncnc2s1
InChIInChI=1S/C20H21N3O3S2/c1-3-14-9-15-19(21-11-22-20(15)28-14)27-10-18(24)23-12(2)13-4-5-16-17(8-13)26-7-6-25-16/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeyAENAYACBOFGFKW-GFCCVEGCSA-N
MW415.54 g/mol
LogP3.99
Rot. Bonds6

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 9440058) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID9440058
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1cc2c(SCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ncnc2s1
InChIInChI=1S/C20H21N3O3S2/c1-3-14-9-15-19(21-11-22-20(15)28-14)27-10-18(24)23-12(2)13-4-5-16-17(8-13)26-7-6-25-16/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeyAENAYACBOFGFKW-GFCCVEGCSA-N
XLogP3.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9457629
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-cyclopropyl-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 9265700
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9487498
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 39083157
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8570411
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
2-(1-adamantylsulfanyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 8513505
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 9440058) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CCc1cc2c(SCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ncnc2s1.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is AENAYACBOFGFKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-3-14-9-15-19(21-11-22-20(15)28-14)27-10-18(24)23-12(2)13-4-5-16-17(8-13)26-7-6-25-16/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 415.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 9440058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).