methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H22N2O3S — CID 71779286

IUPACmethyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)CSCc3ccccc3)cc2C1
InChIInChI=1S/C20H22N2O3S/c1-25-20(24)22-10-9-16-7-8-18(11-17(16)12-22)21-19(23)14-26-13-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,21,23)
InChIKeyVJRVTAOMMJWMMV-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds5

About methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71779286) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71779286
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)CSCc3ccccc3)cc2C1
InChIInChI=1S/C20H22N2O3S/c1-25-20(24)22-10-9-16-7-8-18(11-17(16)12-22)21-19(23)14-26-13-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,21,23)
InChIKeyVJRVTAOMMJWMMV-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxyacetamide
CID 16943271
methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034862
methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
2-benzylsulfanyl-N-phenylacetamide
CID 584914
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71779286) is methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)CSCc3ccccc3)cc2C1.
What is the InChIKey of methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VJRVTAOMMJWMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-25-20(24)22-10-9-16-7-8-18(11-17(16)12-22)21-19(23)14-26-13-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,21,23).
What are the key properties of methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71779286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).