(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H18BrNO4S — CID 16547005

IUPAC(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(Br)o1)CC2
InChIInChI=1S/C20H18BrNO4S/c1-24-15-10-12-7-8-22(20(23)14-5-6-18(21)26-14)19(17-4-3-9-27-17)13(12)11-16(15)25-2/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyCACIKOSQAHZPSY-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.91
Rot. Bonds4

About (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 16547005) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID16547005
Molecular FormulaC20H18BrNO4S
Molecular Weight448.34 g/mol
Exact Mass447.01
IUPAC Name(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(Br)o1)CC2
InChIInChI=1S/C20H18BrNO4S/c1-24-15-10-12-7-8-22(20(23)14-5-6-18(21)26-14)19(17-4-3-9-27-17)13(12)11-16(15)25-2/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyCACIKOSQAHZPSY-UHFFFAOYSA-N
XLogP4.91
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(phenoxymethyl)furan-2-yl]methanone
CID 43007278
(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
[(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
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
[(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]-(4-ethoxyphenyl)methanone
CID 2348606
(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
(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)-(2-fluoro-4-pyridinyl)methanone
CID 47084339

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 16547005) is (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(Br)o1)CC2.
What is the InChIKey of (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CACIKOSQAHZPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-24-15-10-12-7-8-22(20(23)14-5-6-18(21)26-14)19(17-4-3-9-27-17)13(12)11-16(15)25-2/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 448.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 16547005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).