2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

C19H19N3O5S2 — CID 54693366

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]c(=O)cc(O)c3s1)CC2
InChIInChI=1S/C19H19N3O5S2/c1-26-13-5-10-3-4-22(8-11(10)6-14(13)27-2)16(25)9-28-19-21-18-17(29-19)12(23)7-15(24)20-18/h5-7H,3-4,8-9H2,1-2H3,(H2,20,23,24)
InChIKeyTWIVWZMLELEAHS-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.38
Rot. Bonds5

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 54693366) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
PubChem CID54693366
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]c(=O)cc(O)c3s1)CC2
InChIInChI=1S/C19H19N3O5S2/c1-26-13-5-10-3-4-22(8-11(10)6-14(13)27-2)16(25)9-28-19-21-18-17(29-19)12(23)7-15(24)20-18/h5-7H,3-4,8-9H2,1-2H3,(H2,20,23,24)
InChIKeyTWIVWZMLELEAHS-UHFFFAOYSA-N
XLogP2.38
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318144
ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 27966437
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 38409874
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 46482366
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 40507352

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 54693366) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is COc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]c(=O)cc(O)c3s1)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The InChIKey is TWIVWZMLELEAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-26-13-5-10-3-4-22(8-11(10)6-14(13)27-2)16(25)9-28-19-21-18-17(29-19)12(23)7-15(24)20-18/h5-7H,3-4,8-9H2,1-2H3,(H2,20,23,24).
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 433.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 54693366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).