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

C23H21F2NO5S2 — CID 55331780

IUPAC[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)CC2
InChIInChI=1S/C23H21F2NO5S2/c1-30-18-12-15-9-10-26(21(20-4-3-11-32-20)17(15)13-19(18)31-2)22(27)14-5-7-16(8-6-14)33(28,29)23(24)25/h3-8,11-13,21,23H,9-10H2,1-2H3
InChIKeyONFALOOROHWIML-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.55
Rot. Bonds6

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

[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 55331780) has the molecular formula C23H21F2NO5S2 and a molecular weight of 493.55 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID55331780
Molecular FormulaC23H21F2NO5S2
Molecular Weight493.55 g/mol
Exact Mass493.08
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)CC2
InChIInChI=1S/C23H21F2NO5S2/c1-30-18-12-15-9-10-26(21(20-4-3-11-32-20)17(15)13-19(18)31-2)22(27)14-5-7-16(8-6-14)33(28,29)23(24)25/h3-8,11-13,21,23H,9-10H2,1-2H3
InChIKeyONFALOOROHWIML-UHFFFAOYSA-N
XLogP4.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-pyridin-4-ylmethanone
CID 3250273
[(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]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 95737531
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluoro-4-pyridinyl)methanone
CID 47084339
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
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]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 98294989
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55383098
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 55331780) is [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)CC2.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ONFALOOROHWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5S2/c1-30-18-12-15-9-10-26(21(20-4-3-11-32-20)17(15)13-19(18)31-2)22(27)14-5-7-16(8-6-14)33(28,29)23(24)25/h3-8,11-13,21,23H,9-10H2,1-2H3.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 493.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 55331780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).