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

C22H20FNO3S — CID 8504259

IUPAC[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C22H20FNO3S/c1-26-18-12-14-9-10-24(22(25)15-6-3-4-7-17(15)23)21(20-8-5-11-28-20)16(14)13-19(18)27-2/h3-8,11-13,21H,9-10H2,1-2H3/t21-/m0/s1
InChIKeyFPMDAPAGOUHBLC-NRFANRHFSA-N
MW397.47 g/mol
LogP4.69
Rot. Bonds4

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

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone (PubChem CID 8504259) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
PubChem CID8504259
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C22H20FNO3S/c1-26-18-12-14-9-10-24(22(25)15-6-3-4-7-17(15)23)21(20-8-5-11-28-20)16(14)13-19(18)27-2/h3-8,11-13,21H,9-10H2,1-2H3/t21-/m0/s1
InChIKeyFPMDAPAGOUHBLC-NRFANRHFSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 16959318
(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
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 46588706
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)-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 4024704
(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16547005
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 74513423
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone (CID 8504259) is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccccc1F)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is FPMDAPAGOUHBLC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-26-18-12-14-9-10-24(22(25)15-6-3-4-7-17(15)23)21(20-8-5-11-28-20)16(14)13-19(18)27-2/h3-8,11-13,21H,9-10H2,1-2H3/t21-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 397.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(2-fluorophenyl)methanone is sourced from PubChem (CID 8504259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).