tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate

C12H13NO3S2 — CID 133062598

IUPACtert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(C(N)=O)sc2s1
InChIInChI=1S/C12H13NO3S2/c1-12(2,3)16-10(15)8-5-6-4-7(9(13)14)17-11(6)18-8/h4-5H,1-3H3,(H2,13,14)
InChIKeyQSSBQGFPSLHMHK-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate

tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate (PubChem CID 133062598) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
PubChem CID133062598
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Nametert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(C(N)=O)sc2s1
InChIInChI=1S/C12H13NO3S2/c1-12(2,3)16-10(15)8-5-6-4-7(9(13)14)17-11(6)18-8/h4-5H,1-3H3,(H2,13,14)
InChIKeyQSSBQGFPSLHMHK-UHFFFAOYSA-N
XLogP3.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
CID 133063764
propan-2-yl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133059840
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
CID 133061132
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate
CID 168980989
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 134395742
methyl 5-sulfamoylthieno[2,3-b]thiophene-2-carboxylate
CID 14700202
tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
CID 143086314
tert-butyl 4-cyano-5-hydrazinylthiophene-2-carboxylate
CID 11622817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate?
The IUPAC name of tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate (CID 133062598) is tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate is CC(C)(C)OC(=O)c1cc2cc(C(N)=O)sc2s1.
What is the InChIKey of tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate?
The InChIKey is QSSBQGFPSLHMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-12(2,3)16-10(15)8-5-6-4-7(9(13)14)17-11(6)18-8/h4-5H,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate?
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate is sourced from PubChem (CID 133062598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).