ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate

C21H22N4O3S — CID 4162445

IUPACethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIInChI=1S/C21H22N4O3S/c1-3-28-16(26)10-22-20(27)18-13(2)17-19(23-12-24-21(17)29-18)25-9-8-14-6-4-5-7-15(14)11-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,27)
InChIKeySSCHLLMRHZRHQK-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate

ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate (PubChem CID 4162445) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
PubChem CID4162445
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIInChI=1S/C21H22N4O3S/c1-3-28-16(26)10-22-20(27)18-13(2)17-19(23-12-24-21(17)29-18)25-9-8-14-6-4-5-7-15(14)11-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,27)
InChIKeySSCHLLMRHZRHQK-UHFFFAOYSA-N
XLogP2.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate (CID 4162445) is ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C.
What is the InChIKey of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The InChIKey is SSCHLLMRHZRHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-16(26)10-22-20(27)18-13(2)17-19(23-12-24-21(17)29-18)25-9-8-14-6-4-5-7-15(14)11-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,27).
What are the key properties of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate has a molecular weight of 410.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate is sourced from PubChem (CID 4162445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).