2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H21N3O2S — CID 167787137

IUPAC2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCc3cc(OCC4CCC4)ccc3C2)nc2ccsc12
InChIInChI=1S/C20H21N3O2S/c24-19-18-17(7-9-26-18)21-20(22-19)23-8-6-14-10-16(5-4-15(14)11-23)25-12-13-2-1-3-13/h4-5,7,9-10,13H,1-3,6,8,11-12H2,(H,21,22,24)
InChIKeyZVKUZAHNQHORMO-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.73
Rot. Bonds4

About 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 167787137) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID167787137
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCc3cc(OCC4CCC4)ccc3C2)nc2ccsc12
InChIInChI=1S/C20H21N3O2S/c24-19-18-17(7-9-26-18)21-20(22-19)23-8-6-14-10-16(5-4-15(14)11-23)25-12-13-2-1-3-13/h4-5,7,9-10,13H,1-3,6,8,11-12H2,(H,21,22,24)
InChIKeyZVKUZAHNQHORMO-UHFFFAOYSA-N
XLogP3.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-(dimethylamino)piperidin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137146583
6-(cyclobutylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076292
3-(methoxymethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]piperidine-1-sulfonamide
CID 137247431
1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine
CID 166719003
2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135802912
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
7-(cyclobutylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076478
7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 18536547
6-(cyclobutylmethoxy)phthalazine-1,4-dione
CID 163203937
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
7-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076629
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 167787137) is 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(N2CCc3cc(OCC4CCC4)ccc3C2)nc2ccsc12.
What is the InChIKey of 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZVKUZAHNQHORMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19-18-17(7-9-26-18)21-20(22-19)23-8-6-14-10-16(5-4-15(14)11-23)25-12-13-2-1-3-13/h4-5,7,9-10,13H,1-3,6,8,11-12H2,(H,21,22,24).
What are the key properties of 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 167787137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).