1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one

C16H22N2O2S2 — CID 2805164

IUPAC1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1sc2sc(C(=O)C(C)(C)C)c(N)c2c1N
InChIInChI=1S/C16H22N2O2S2/c1-15(2,3)12(19)10-8(17)7-9(18)11(22-14(7)21-10)13(20)16(4,5)6/h17-18H2,1-6H3
InChIKeyHPWWLMVQIYHLNN-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.58
Rot. Bonds2

About 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one

1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 2805164) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one
PubChem CID2805164
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1sc2sc(C(=O)C(C)(C)C)c(N)c2c1N
InChIInChI=1S/C16H22N2O2S2/c1-15(2,3)12(19)10-8(17)7-9(18)11(22-14(7)21-10)13(20)16(4,5)6/h17-18H2,1-6H3
InChIKeyHPWWLMVQIYHLNN-UHFFFAOYSA-N
XLogP4.58
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one (CID 2805164) is 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1sc2sc(C(=O)C(C)(C)C)c(N)c2c1N.
What is the InChIKey of 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HPWWLMVQIYHLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-15(2,3)12(19)10-8(17)7-9(18)11(22-14(7)21-10)13(20)16(4,5)6/h17-18H2,1-6H3.
What are the key properties of 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one?
1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 338.50 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-diamino-5-(2,2-dimethylpropanoyl)thieno[2,3-b]thiophen-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 2805164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).