(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

C25H23FN4O3S — CID 55433581

IUPAC(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1nc(C)n(-c3ccc(F)cc3)n1)CC2
InChIInChI=1S/C25H23FN4O3S/c1-15-27-24(28-30(15)18-8-6-17(26)7-9-18)25(31)29-11-10-16-13-20(32-2)21(33-3)14-19(16)23(29)22-5-4-12-34-22/h4-9,12-14,23H,10-11H2,1-3H3
InChIKeyWAPJMHJEBMXJII-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.58
Rot. Bonds5

About (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 55433581) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
PubChem CID55433581
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1nc(C)n(-c3ccc(F)cc3)n1)CC2
InChIInChI=1S/C25H23FN4O3S/c1-15-27-24(28-30(15)18-8-6-17(26)7-9-18)25(31)29-11-10-16-13-20(32-2)21(33-3)14-19(16)23(29)22-5-4-12-34-22/h4-9,12-14,23H,10-11H2,1-3H3
InChIKeyWAPJMHJEBMXJII-UHFFFAOYSA-N
XLogP4.58
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone with MolForge

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Related Compounds

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluoro-4-pyridinyl)methanone
CID 47084339
6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42999561
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 41082954
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
2H-benzotriazol-5-yl-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41082696
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 26009467
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 46677389

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (CID 55433581) is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1nc(C)n(-c3ccc(F)cc3)n1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is WAPJMHJEBMXJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-15-27-24(28-30(15)18-8-6-17(26)7-9-18)25(31)29-11-10-16-13-20(32-2)21(33-3)14-19(16)23(29)22-5-4-12-34-22/h4-9,12-14,23H,10-11H2,1-3H3.
What are the key properties of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 478.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 55433581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).