1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone

C19H23NO3S — CID 110712908

IUPAC1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone
SMILESCOc1cc2c(cc1OC)CC(C)(C)N(C(=O)Cc1cccs1)C2
InChIInChI=1S/C19H23NO3S/c1-19(2)11-13-8-16(22-3)17(23-4)9-14(13)12-20(19)18(21)10-15-6-5-7-24-15/h5-9H,10-12H2,1-4H3
InChIKeyHDTXGJKGIKISOX-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.67
Rot. Bonds4

About 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone

1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone (PubChem CID 110712908) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone
PubChem CID110712908
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone
SMILESCOc1cc2c(cc1OC)CC(C)(C)N(C(=O)Cc1cccs1)C2
InChIInChI=1S/C19H23NO3S/c1-19(2)11-13-8-16(22-3)17(23-4)9-14(13)12-20(19)18(21)10-15-6-5-7-24-15/h5-9H,10-12H2,1-4H3
InChIKeyHDTXGJKGIKISOX-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
CID 4615812
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
1-[4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802590
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802544
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
1-(5,5-dimethyl-2-phenylmorpholin-4-yl)-2-thiophen-2-ylethanone
CID 110327319
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 5425405
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-thiophen-2-ylacetamide
CID 140896289
1-(3-amino-2,2-dimethylpiperidin-1-yl)-2-thiophen-2-ylethanone
CID 115269326

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone (CID 110712908) is 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone is COc1cc2c(cc1OC)CC(C)(C)N(C(=O)Cc1cccs1)C2.
What is the InChIKey of 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone?
The InChIKey is HDTXGJKGIKISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-19(2)11-13-8-16(22-3)17(23-4)9-14(13)12-20(19)18(21)10-15-6-5-7-24-15/h5-9H,10-12H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone?
1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone has a molecular weight of 345.46 g/mol, XLogP of 3.67, 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-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 110712908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).