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

C16H17NO3S — CID 666794

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccs1)CC2
InChIInChI=1S/C16H17NO3S/c1-19-13-8-11-5-6-17(10-12(11)9-14(13)20-2)16(18)15-4-3-7-21-15/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyMDYISWPEGKHZNY-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.96
Rot. Bonds3

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone (PubChem CID 666794) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
PubChem CID666794
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccs1)CC2
InChIInChI=1S/C16H17NO3S/c1-19-13-8-11-5-6-17(10-12(11)9-14(13)20-2)16(18)15-4-3-7-21-15/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyMDYISWPEGKHZNY-UHFFFAOYSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone (CID 666794) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone is COc1cc2c(cc1OC)CN(C(=O)c1cccs1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
The InChIKey is MDYISWPEGKHZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-13-8-11-5-6-17(10-12(11)9-14(13)20-2)16(18)15-4-3-7-21-15/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone has a molecular weight of 303.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 666794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).