prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane

C38H48N2O10S — CID 161386533

IUPACprop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
SMILESC=CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)C=C.C=CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)C=C.S
InChIInChI=1S/2C19H23NO5.H2S/c2*1-5-9-25-19(22)20-8-7-13-10-17(23-3)18(24-4)12-15(13)16(20)11-14(21)6-2;/h2*5-6,10,12,16H,1-2,7-9,11H2,3-4H3;1H2/t2*16-;/m10./s1
InChIKeyVSKPIKZXXVCELW-CQYLEEIWSA-N
MW724.87 g/mol
LogP6.25
Rot. Bonds14

About prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane

prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane (PubChem CID 161386533) has the molecular formula C38H48N2O10S and a molecular weight of 724.87 g/mol. Its IUPAC name is prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane.

Molecular Properties

Compound Nameprop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
PubChem CID161386533
Molecular FormulaC38H48N2O10S
Molecular Weight724.87 g/mol
Exact Mass724.30
IUPAC Nameprop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
SMILESC=CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)C=C.C=CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)C=C.S
InChIInChI=1S/2C19H23NO5.H2S/c2*1-5-9-25-19(22)20-8-7-13-10-17(23-3)18(24-4)12-15(13)16(20)11-14(21)6-2;/h2*5-6,10,12,16H,1-2,7-9,11H2,3-4H3;1H2/t2*16-;/m10./s1
InChIKeyVSKPIKZXXVCELW-CQYLEEIWSA-N
XLogP6.25
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane with MolForge

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Related Compounds

ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143815522
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate
CID 88881323
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 97206719
2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120689969

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane?
The IUPAC name of prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane (CID 161386533) is prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane.
What is the SMILES notation for prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane?
The canonical SMILES for prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane is C=CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)C=C.C=CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)C=C.S.
What is the InChIKey of prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane?
The InChIKey is VSKPIKZXXVCELW-CQYLEEIWSA-N. The full InChI is InChI=1S/2C19H23NO5.H2S/c2*1-5-9-25-19(22)20-8-7-13-10-17(23-3)18(24-4)12-15(13)16(20)11-14(21)6-2;/h2*5-6,10,12,16H,1-2,7-9,11H2,3-4H3;1H2/t2*16-;/m10./s1.
What are the key properties of prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane?
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane has a molecular weight of 724.87 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane is sourced from PubChem (CID 161386533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).