benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H25NO4S — CID 10765340

IUPACbenzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(Sc1ccccc1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C25H25NO4S/c1-28-22-13-19-15-26(25(27)30-17-18-9-5-3-6-10-18)16-24(21(19)14-23(22)29-2)31-20-11-7-4-8-12-20/h3-14,24H,15-17H2,1-2H3
InChIKeyPFHMRDYARJIQEK-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.69
Rot. Bonds6

About benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10765340) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10765340
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namebenzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(Sc1ccccc1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C25H25NO4S/c1-28-22-13-19-15-26(25(27)30-17-18-9-5-3-6-10-18)16-24(21(19)14-23(22)29-2)31-20-11-7-4-8-12-20/h3-14,24H,15-17H2,1-2H3
InChIKeyPFHMRDYARJIQEK-UHFFFAOYSA-N
XLogP5.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
CID 134949064
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71079843
benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate
CID 10216775
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345

Frequently Asked Questions

What is the IUPAC name of benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10765340) is benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)C(Sc1ccccc1)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PFHMRDYARJIQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-28-22-13-19-15-26(25(27)30-17-18-9-5-3-6-10-18)16-24(21(19)14-23(22)29-2)31-20-11-7-4-8-12-20/h3-14,24H,15-17H2,1-2H3.
What are the key properties of benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10765340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).