methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate

C11H15NO4S2 — CID 170340530

IUPACmethyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate
SMILESCOC(=O)c1cc2c(s1)S(=O)(=O)N(C(C)(C)C)C2
InChIInChI=1S/C11H15NO4S2/c1-11(2,3)12-6-7-5-8(9(13)16-4)17-10(7)18(12,14)15/h5H,6H2,1-4H3
InChIKeyHBTLCSMSZVCAJX-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.84
Rot. Bonds1

About methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate

methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate (PubChem CID 170340530) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate
PubChem CID170340530
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Namemethyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate
SMILESCOC(=O)c1cc2c(s1)S(=O)(=O)N(C(C)(C)C)C2
InChIInChI=1S/C11H15NO4S2/c1-11(2,3)12-6-7-5-8(9(13)16-4)17-10(7)18(12,14)15/h5H,6H2,1-4H3
InChIKeyHBTLCSMSZVCAJX-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thieno[3,2-e]thiazine-6-carboxylate
CID 169263128
methyl 5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 55252787
methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
methyl 4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 158673655
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
CID 131270641
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
methyl 5-bromo-4-cyanothiophene-2-carboxylate
CID 131359808
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate?
The IUPAC name of methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate (CID 170340530) is methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate is COC(=O)c1cc2c(s1)S(=O)(=O)N(C(C)(C)C)C2.
What is the InChIKey of methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate?
The InChIKey is HBTLCSMSZVCAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-11(2,3)12-6-7-5-8(9(13)16-4)17-10(7)18(12,14)15/h5H,6H2,1-4H3.
What are the key properties of methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate?
methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate is sourced from PubChem (CID 170340530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).