trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate

C20H19NO6S2 — CID 10836541

IUPACtrimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C(C(=O)OC)=C(SC)S1
InChIInChI=1S/C20H19NO6S2/c1-25-17(22)13-14-12-8-6-5-7-11(12)9-10-21(14)15(18(23)26-2)20(28-4)29-16(13)19(24)27-3/h5-10,14H,1-4H3
InChIKeyCJTBEKTWILKHEL-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.07
Rot. Bonds4

About trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate

trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate (PubChem CID 10836541) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
PubChem CID10836541
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Nametrimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C(C(=O)OC)=C(SC)S1
InChIInChI=1S/C20H19NO6S2/c1-25-17(22)13-14-12-8-6-5-7-11(12)9-10-21(14)15(18(23)26-2)20(28-4)29-16(13)19(24)27-3/h5-10,14H,1-4H3
InChIKeyCJTBEKTWILKHEL-UHFFFAOYSA-N
XLogP3.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate with MolForge

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Related Compounds

dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate
CID 16726128
dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 102361291
dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490353
dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
CID 139227661
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid
CID 174742036
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate
CID 10370767
dimethyl 4-methyl-2-phenyl-4H-1,3-thiazine-5,6-dicarboxylate
CID 15891844
methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate
CID 3918856
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate?
The IUPAC name of trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate (CID 10836541) is trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate.
What is the SMILES notation for trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate?
The canonical SMILES for trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C(C(=O)OC)=C(SC)S1.
What is the InChIKey of trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate?
The InChIKey is CJTBEKTWILKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c1-25-17(22)13-14-12-8-6-5-7-11(12)9-10-21(14)15(18(23)26-2)20(28-4)29-16(13)19(24)27-3/h5-10,14H,1-4H3.
What are the key properties of trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate?
trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate is sourced from PubChem (CID 10836541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).