2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one

C27H29NO5S — CID 10719477

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(CSc1ccccc1)N(Cc1cccc(OC)c1OC)C(=O)C2
InChIInChI=1S/C27H29NO5S/c1-30-23-12-8-9-18(27(23)33-4)16-28-22(17-34-20-10-6-5-7-11-20)21-15-25(32-3)24(31-2)13-19(21)14-26(28)29/h5-13,15,22H,14,16-17H2,1-4H3
InChIKeyIGFMEDYMWDDPFZ-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.14
Rot. Bonds9

About 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one

2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 10719477) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one
PubChem CID10719477
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(CSc1ccccc1)N(Cc1cccc(OC)c1OC)C(=O)C2
InChIInChI=1S/C27H29NO5S/c1-30-23-12-8-9-18(27(23)33-4)16-28-22(17-34-20-10-6-5-7-11-20)21-15-25(32-3)24(31-2)13-19(21)14-26(28)29/h5-13,15,22H,14,16-17H2,1-4H3
InChIKeyIGFMEDYMWDDPFZ-UHFFFAOYSA-N
XLogP5.14
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 10552604
3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 3313737
(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096386
(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one
CID 122385739
2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3855421
2-[6,7-dimethoxy-1-[(2,3,4-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742713
3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one
CID 5010150
2-(2,3-dimethoxyphenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 21103352
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
2-(2-fluoro-6-methoxyphenyl)-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 87150934
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one (CID 10719477) is 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC)C(CSc1ccccc1)N(Cc1cccc(OC)c1OC)C(=O)C2.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is IGFMEDYMWDDPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-30-23-12-8-9-18(27(23)33-4)16-28-22(17-34-20-10-6-5-7-11-20)21-15-25(32-3)24(31-2)13-19(21)14-26(28)29/h5-13,15,22H,14,16-17H2,1-4H3.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one?
2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 479.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 10719477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).