3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H29N3O4S — CID 31116302

IUPAC3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCn1cnc3sc(C)c(C)c3c1=O)CC2
InChIInChI=1S/C24H29N3O4S/c1-5-30-19-11-17-7-9-26(13-18(17)12-20(19)31-6-2)21(28)8-10-27-14-25-23-22(24(27)29)15(3)16(4)32-23/h11-12,14H,5-10,13H2,1-4H3
InChIKeyCQSAYWNHDHFACZ-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.85
Rot. Bonds7

About 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 31116302) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID31116302
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCn1cnc3sc(C)c(C)c3c1=O)CC2
InChIInChI=1S/C24H29N3O4S/c1-5-30-19-11-17-7-9-26(13-18(17)12-20(19)31-6-2)21(28)8-10-27-14-25-23-22(24(27)29)15(3)16(4)32-23/h11-12,14H,5-10,13H2,1-4H3
InChIKeyCQSAYWNHDHFACZ-UHFFFAOYSA-N
XLogP3.85
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-1-one
CID 18274433
5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 30796890
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 86905077

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 31116302) is 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOc1cc2c(cc1OCC)CN(C(=O)CCn1cnc3sc(C)c(C)c3c1=O)CC2.
What is the InChIKey of 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CQSAYWNHDHFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-5-30-19-11-17-7-9-26(13-18(17)12-20(19)31-6-2)21(28)8-10-27-14-25-23-22(24(27)29)15(3)16(4)32-23/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 455.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31116302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).