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

C22H25N3O3S2 — CID 3218936

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1c(C)sc2nc(C(C)C)nc(SCC(=O)NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C22H25N3O3S2/c1-5-15-13(4)30-22-19(15)21(24-20(25-22)12(2)3)29-10-18(26)23-9-14-6-7-16-17(8-14)28-11-27-16/h6-8,12H,5,9-11H2,1-4H3,(H,23,26)
InChIKeyXTUKSIFCQHLVNT-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.82
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 3218936) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID3218936
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1c(C)sc2nc(C(C)C)nc(SCC(=O)NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C22H25N3O3S2/c1-5-15-13(4)30-22-19(15)21(24-20(25-22)12(2)3)29-10-18(26)23-9-14-6-7-16-17(8-14)28-11-27-16/h6-8,12H,5,9-11H2,1-4H3,(H,23,26)
InChIKeyXTUKSIFCQHLVNT-UHFFFAOYSA-N
XLogP4.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39083209
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5310185
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 3208163
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1466763
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(1,3-benzodioxol-5-ylmethyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1468385
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23850917
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-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 17431722
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 3218936) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CCc1c(C)sc2nc(C(C)C)nc(SCC(=O)NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is XTUKSIFCQHLVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-5-15-13(4)30-22-19(15)21(24-20(25-22)12(2)3)29-10-18(26)23-9-14-6-7-16-17(8-14)28-11-27-16/h6-8,12H,5,9-11H2,1-4H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 443.59 g/mol, XLogP of 4.82, 7 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-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3218936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).