6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

C17H21NO2S — CID 782442

IUPAC6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(C)s1)CC2
InChIInChI=1S/C17H21NO2S/c1-12-4-5-15(21-12)11-18-7-6-13-8-16(19-2)17(20-3)9-14(13)10-18/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyBCUGTGMYTMRNGO-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.63
Rot. Bonds4

About 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 782442) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID782442
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(C)s1)CC2
InChIInChI=1S/C17H21NO2S/c1-12-4-5-15(21-12)11-18-7-6-13-8-16(19-2)17(20-3)9-14(13)10-18/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyBCUGTGMYTMRNGO-UHFFFAOYSA-N
XLogP3.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 782442) is 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1ccc(C)s1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BCUGTGMYTMRNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-4-5-15(21-12)11-18-7-6-13-8-16(19-2)17(20-3)9-14(13)10-18/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 303.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 782442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).