N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C22H19N3O4S2 — CID 40820842

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H19N3O4S2/c1-24(9-14-11-28-16-5-2-3-6-17(16)29-14)19(26)10-25-13-23-21-20(22(25)27)15(12-31-21)18-7-4-8-30-18/h2-8,12-14H,9-11H2,1H3/t14-/m1/s1
InChIKeyLDVAZXKOCURYGH-CQSZACIVSA-N
MW453.55 g/mol
LogP3.48
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 40820842) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID40820842
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H19N3O4S2/c1-24(9-14-11-28-16-5-2-3-6-17(16)29-14)19(26)10-25-13-23-21-20(22(25)27)15(12-31-21)18-7-4-8-30-18/h2-8,12-14H,9-11H2,1H3/t14-/m1/s1
InChIKeyLDVAZXKOCURYGH-CQSZACIVSA-N
XLogP3.48
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide with MolForge

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Related Compounds

N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
N-(furan-2-ylmethyl)-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17418152
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 43022059
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24515255
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119549909
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 30327522
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 42937713
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17434330

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 40820842) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is LDVAZXKOCURYGH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-24(9-14-11-28-16-5-2-3-6-17(16)29-14)19(26)10-25-13-23-21-20(22(25)27)15(12-31-21)18-7-4-8-30-18/h2-8,12-14H,9-11H2,1H3/t14-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 40820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).