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

C25H25NO4S — CID 74513423

IUPAC1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1
InChIInChI=1S/C25H25NO4S/c1-28-20-8-5-4-7-17(20)10-11-24(27)26-13-12-18-15-21(29-2)22(30-3)16-19(18)25(26)23-9-6-14-31-23/h4-11,14-16,25H,12-13H2,1-3H3
InChIKeyKOEAAKRXWPRCJL-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.96
Rot. Bonds6

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

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 74513423) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID74513423
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1
InChIInChI=1S/C25H25NO4S/c1-28-20-8-5-4-7-17(20)10-11-24(27)26-13-12-18-15-21(29-2)22(30-3)16-19(18)25(26)23-9-6-14-31-23/h4-11,14-16,25H,12-13H2,1-3H3
InChIKeyKOEAAKRXWPRCJL-UHFFFAOYSA-N
XLogP4.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 2346046
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 7034584
(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 46588706
(E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 42905413
(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26900276
(E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 41308498
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 74513423) is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C=CC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1.
What is the InChIKey of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KOEAAKRXWPRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-28-20-8-5-4-7-17(20)10-11-24(27)26-13-12-18-15-21(29-2)22(30-3)16-19(18)25(26)23-9-6-14-31-23/h4-11,14-16,25H,12-13H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 435.55 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 74513423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).