[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

C21H20N2O3S — CID 2348550

IUPAC[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccnc1)CC2
InChIInChI=1S/C21H20N2O3S/c1-25-17-11-14-7-9-23(21(24)15-5-3-8-22-13-15)20(19-6-4-10-27-19)16(14)12-18(17)26-2/h3-6,8,10-13,20H,7,9H2,1-2H3/t20-/m0/s1
InChIKeyMTQBCEDNOCNJJH-FQEVSTJZSA-N
MW380.47 g/mol
LogP3.95
Rot. Bonds4

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

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (PubChem CID 2348550) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
PubChem CID2348550
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccnc1)CC2
InChIInChI=1S/C21H20N2O3S/c1-25-17-11-14-7-9-23(21(24)15-5-3-8-22-13-15)20(19-6-4-10-27-19)16(14)12-18(17)26-2/h3-6,8,10-13,20H,7,9H2,1-2H3/t20-/m0/s1
InChIKeyMTQBCEDNOCNJJH-FQEVSTJZSA-N
XLogP3.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone 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]-(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
(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one
CID 95771195
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-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 95803394
[(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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96999887
[(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]-[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]-pyridin-3-ylmethanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (CID 2348550) is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccnc1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The InChIKey is MTQBCEDNOCNJJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-25-17-11-14-7-9-23(21(24)15-5-3-8-22-13-15)20(19-6-4-10-27-19)16(14)12-18(17)26-2/h3-6,8,10-13,20H,7,9H2,1-2H3/t20-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone has a molecular weight of 380.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 2348550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).