2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H30N4O2S — CID 17454576

IUPAC2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H30N4O2S/c1-5-26(6-2)14-20-25-23-22(16(3)17(4)31-23)24(30)28(20)15-21(29)27-12-11-18-9-7-8-10-19(18)13-27/h7-10H,5-6,11-15H2,1-4H3
InChIKeyKCDWUBCOTXFTML-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.50
Rot. Bonds6

About 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 17454576) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID17454576
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H30N4O2S/c1-5-26(6-2)14-20-25-23-22(16(3)17(4)31-23)24(30)28(20)15-21(29)27-12-11-18-9-7-8-10-19(18)13-27/h7-10H,5-6,11-15H2,1-4H3
InChIKeyKCDWUBCOTXFTML-UHFFFAOYSA-N
XLogP3.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(diethylaminomethyl)-5,6-dimethyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39110398
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39111408
ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39110436
2-(diethylaminomethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695068
3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39109890
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20886148
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 28695254

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 17454576) is 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KCDWUBCOTXFTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-5-26(6-2)14-20-25-23-22(16(3)17(4)31-23)24(30)28(20)15-21(29)27-12-11-18-9-7-8-10-19(18)13-27/h7-10H,5-6,11-15H2,1-4H3.
What are the key properties of 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 438.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17454576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).