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

C24H22N4O3S — CID 96999887

IUPAC[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(-n3cncn3)c1)CC2
InChIInChI=1S/C24H22N4O3S/c1-30-20-12-16-8-9-27(23(22-7-4-10-32-22)19(16)13-21(20)31-2)24(29)17-5-3-6-18(11-17)28-15-25-14-26-28/h3-7,10-15,23H,8-9H2,1-2H3/t23-/m0/s1
InChIKeyPDQBYHPKLAZSKL-QHCPKHFHSA-N
MW446.53 g/mol
LogP4.13
Rot. Bonds5

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

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 96999887) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID96999887
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(-n3cncn3)c1)CC2
InChIInChI=1S/C24H22N4O3S/c1-30-20-12-16-8-9-27(23(22-7-4-10-32-22)19(16)13-21(20)31-2)24(29)17-5-3-6-18(11-17)28-15-25-14-26-28/h3-7,10-15,23H,8-9H2,1-2H3/t23-/m0/s1
InChIKeyPDQBYHPKLAZSKL-QHCPKHFHSA-N
XLogP4.13
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
[(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
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluoro-4-pyridinyl)methanone
CID 47084339
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 2348606
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 98294989
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]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 95737531
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331780

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (CID 96999887) is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(-n3cncn3)c1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is PDQBYHPKLAZSKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-30-20-12-16-8-9-27(23(22-7-4-10-32-22)19(16)13-21(20)31-2)24(29)17-5-3-6-18(11-17)28-15-25-14-26-28/h3-7,10-15,23H,8-9H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 446.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 96999887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).