ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate

C15H19NO2S3 — CID 126604691

IUPACethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CC(C)(C)C1=C2SNC1
InChIInChI=1S/C15H19NO2S3/c1-5-18-13(17)11-8-6-15(2,3)9-7-16-21-12(9)10(8)14(19-4)20-11/h16H,5-7H2,1-4H3
InChIKeyKIBYCKNLSYVIFD-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.19
Rot. Bonds3

About ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate

ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate (PubChem CID 126604691) has the molecular formula C15H19NO2S3 and a molecular weight of 341.52 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
PubChem CID126604691
Molecular FormulaC15H19NO2S3
Molecular Weight341.52 g/mol
Exact Mass341.06
IUPAC Nameethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CC(C)(C)C1=C2SNC1
InChIInChI=1S/C15H19NO2S3/c1-5-18-13(17)11-8-6-15(2,3)9-7-16-21-12(9)10(8)14(19-4)20-11/h16H,5-7H2,1-4H3
InChIKeyKIBYCKNLSYVIFD-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765
ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 15885619
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820148
ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 142089021
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820170
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate (CID 126604691) is ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate is CCOC(=O)c1sc(SC)c2c1CC(C)(C)C1=C2SNC1.
What is the InChIKey of ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate?
The InChIKey is KIBYCKNLSYVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S3/c1-5-18-13(17)11-8-6-15(2,3)9-7-16-21-12(9)10(8)14(19-4)20-11/h16H,5-7H2,1-4H3.
What are the key properties of ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate?
ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate has a molecular weight of 341.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate is sourced from PubChem (CID 126604691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).