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

C17H19NO3S — CID 2812727

IUPAC(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cccs1)CC2
InChIInChI=1S/C17H19NO3S/c1-11-13-10-15(21-3)14(20-2)9-12(13)6-7-18(11)17(19)16-5-4-8-22-16/h4-5,8-11H,6-7H2,1-3H3
InChIKeyBBOVDPGAXNQOQH-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.52
Rot. Bonds3

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

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone (PubChem CID 2812727) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
PubChem CID2812727
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cccs1)CC2
InChIInChI=1S/C17H19NO3S/c1-11-13-10-15(21-3)14(20-2)9-12(13)6-7-18(11)17(19)16-5-4-8-22-16/h4-5,8-11H,6-7H2,1-3H3
InChIKeyBBOVDPGAXNQOQH-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
The IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone (CID 2812727) is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone is COc1cc2c(cc1OC)C(C)N(C(=O)c1cccs1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
The InChIKey is BBOVDPGAXNQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-13-10-15(21-3)14(20-2)9-12(13)6-7-18(11)17(19)16-5-4-8-22-16/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone?
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone has a molecular weight of 317.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 2812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).