tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H23NO3S — CID 142040478

IUPACtert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=S(C)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17-9-8-12-6-7-14(21(4,5)19)10-13(12)11-17/h6-7,10H,4,8-9,11H2,1-3,5H3
InChIKeyMXUGKRHGICXQMA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142040478) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142040478
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=S(C)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17-9-8-12-6-7-14(21(4,5)19)10-13(12)11-17/h6-7,10H,4,8-9,11H2,1-3,5H3
InChIKeyMXUGKRHGICXQMA-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142040478) is tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=S(C)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MXUGKRHGICXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17-9-8-12-6-7-14(21(4,5)19)10-13(12)11-17/h6-7,10H,4,8-9,11H2,1-3,5H3.
What are the key properties of tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142040478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).