methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H23NO3S — CID 78824669

IUPACmethyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C21H23NO3S/c1-15-6-5-7-16(10-15)13-26-14-20(23)22-12-18-9-4-3-8-17(18)11-19(22)21(24)25-2/h3-10,19H,11-14H2,1-2H3
InChIKeyOGSJGCIXHPKPFS-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78824669) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78824669
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C21H23NO3S/c1-15-6-5-7-16(10-15)13-26-14-20(23)22-12-18-9-4-3-8-17(18)11-19(22)21(24)25-2/h3-10,19H,11-14H2,1-2H3
InChIKeyOGSJGCIXHPKPFS-UHFFFAOYSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40663563
methyl (3S)-2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8894364
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585
2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196044
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78824669) is methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CSCc1cccc(C)c1.
What is the InChIKey of methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is OGSJGCIXHPKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-15-6-5-7-16(10-15)13-26-14-20(23)22-12-18-9-4-3-8-17(18)11-19(22)21(24)25-2/h3-10,19H,11-14H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).