1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one

C19H23NO3S — CID 3956916

IUPAC1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C(C)C)CC2
InChIInChI=1S/C19H23NO3S/c1-12(2)19(21)20-8-7-13-10-15(22-3)16(23-4)11-14(13)18(20)17-6-5-9-24-17/h5-6,9-12,18H,7-8H2,1-4H3
InChIKeyYGSMMVRBCABWSE-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.90
Rot. Bonds4

About 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one (PubChem CID 3956916) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
PubChem CID3956916
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C(C)C)CC2
InChIInChI=1S/C19H23NO3S/c1-12(2)19(21)20-8-7-13-10-15(22-3)16(23-4)11-14(13)18(20)17-6-5-9-24-17/h5-6,9-12,18H,7-8H2,1-4H3
InChIKeyYGSMMVRBCABWSE-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one (CID 3956916) is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C(C)C)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The InChIKey is YGSMMVRBCABWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12(2)19(21)20-8-7-13-10-15(22-3)16(23-4)11-14(13)18(20)17-6-5-9-24-17/h5-6,9-12,18H,7-8H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 3956916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).