methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate

C25H23NO3S — CID 91113029

IUPACmethyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1S
InChIInChI=1S/C25H23NO3S/c1-29-25(28)22-18-11-5-6-12-19(18)24(27)26(16-15-17-9-3-2-4-10-17)23(22)20-13-7-8-14-21(20)30/h2-14,22-23,30H,15-16H2,1H3/t22-,23+/m0/s1
InChIKeyUBEZBABHNJYRQH-XZOQPEGZSA-N
MW417.53 g/mol
LogP4.67
Rot. Bonds5

About methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate

methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 91113029) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID91113029
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Namemethyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1S
InChIInChI=1S/C25H23NO3S/c1-29-25(28)22-18-11-5-6-12-19(18)24(27)26(16-15-17-9-3-2-4-10-17)23(22)20-13-7-8-14-21(20)30/h2-14,22-23,30H,15-16H2,1H3/t22-,23+/m0/s1
InChIKeyUBEZBABHNJYRQH-XZOQPEGZSA-N
XLogP4.67
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Related Compounds

3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
3-(2,4-Dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179670
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676
2'-cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
CID 2826354
2-Methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 13308538
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
2'-benzyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
CID 43912933
2-Cyclohexyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 2763445
3-(3,4-Difluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179799
3-(4-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid
CID 4183303
(3R,4S)-2-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 16232336
3-(3-Fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478581

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate (CID 91113029) is methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate is COC(=O)[C@H]1c2ccccc2C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1S.
What is the InChIKey of methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is UBEZBABHNJYRQH-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-29-25(28)22-18-11-5-6-12-19(18)24(27)26(16-15-17-9-3-2-4-10-17)23(22)20-13-7-8-14-21(20)30/h2-14,22-23,30H,15-16H2,1H3/t22-,23+/m0/s1.
What are the key properties of methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate?
methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 91113029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).