methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19FN2O3S — CID 71794208

IUPACmethyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1ccccc1SC
InChIInChI=1S/C19H19FN2O3S/c1-25-19(24)22-10-9-12-7-8-13(20)11-14(12)17(22)18(23)21-15-5-3-4-6-16(15)26-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)
InChIKeyPRGCMHOTSDUGDP-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.85
Rot. Bonds3

About methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71794208) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71794208
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Namemethyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1ccccc1SC
InChIInChI=1S/C19H19FN2O3S/c1-25-19(24)22-10-9-12-7-8-13(20)11-14(12)17(22)18(23)21-15-5-3-4-6-16(15)26-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)
InChIKeyPRGCMHOTSDUGDP-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11224758
1-Piperazinehexanamide, 4-(2-(methylthio)phenyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1)
CID 11225543
(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90654672
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-propyl]-piperidin-4-yl}-2-phenyl-acetamide
CID 44207208
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
N-(3-Ethoxypropyl)-2-[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16193484
2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17426244
N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899636
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 24978749
2-[6-[4-(2-Methylthiophenyl)-1-piperazinyl]-1-oxohexyl]-1,2,3,4-tetrahydroisoquinoline
CID 25107515
N-Benzyl-4-(2-methylthiophenyl)-1-piperazinehexanamide
CID 25107649

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71794208) is methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1ccccc1SC.
What is the InChIKey of methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PRGCMHOTSDUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-25-19(24)22-10-9-12-7-8-13(20)11-14(12)17(22)18(23)21-15-5-3-4-6-16(15)26-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,23).
What are the key properties of methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1-[(2-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71794208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).