1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone

C15H12N2O2S2 — CID 57149764

IUPAC1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone
SMILESCC(=O)c1sc2sc(C(=O)c3ccccc3)c(N)c2c1N
InChIInChI=1S/C15H12N2O2S2/c1-7(18)13-10(16)9-11(17)14(21-15(9)20-13)12(19)8-5-3-2-4-6-8/h2-6H,16-17H2,1H3
InChIKeyGPQJFJNROIJGTO-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.56
Rot. Bonds3

About 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone

1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone (PubChem CID 57149764) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone
PubChem CID57149764
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone
SMILESCC(=O)c1sc2sc(C(=O)c3ccccc3)c(N)c2c1N
InChIInChI=1S/C15H12N2O2S2/c1-7(18)13-10(16)9-11(17)14(21-15(9)20-13)12(19)8-5-3-2-4-6-8/h2-6H,16-17H2,1H3
InChIKeyGPQJFJNROIJGTO-UHFFFAOYSA-N
XLogP3.56
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-benzoyl-3,4-dimethylthieno[2,3-b]thiophen-2-yl)-phenylmethanone
CID 15414607
1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone
CID 57149752
(4-amino-3-methylthieno[2,3-c][1,2]thiazol-5-yl)-phenylmethanone
CID 1480855
[4-amino-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]thiophen-5-yl]-phenylmethanone
CID 10833863
(4-amino-3-methylsulfanylthieno[2,3-c][1,2]thiazol-5-yl)-phenylmethanone
CID 12695355
1-[3-amino-2-benzoyl-6-methyl-4-(2-phenylethenyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 171136616
1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone
CID 14892081
3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
CID 3366201
1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
iron;1-phenylethanone
CID 70488357
3,4-diamino-2-N,5-N-bis(4-phenoxyphenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide
CID 23972990

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone?
The IUPAC name of 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone (CID 57149764) is 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone?
The canonical SMILES for 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone is CC(=O)c1sc2sc(C(=O)c3ccccc3)c(N)c2c1N.
What is the InChIKey of 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone?
The InChIKey is GPQJFJNROIJGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-7(18)13-10(16)9-11(17)14(21-15(9)20-13)12(19)8-5-3-2-4-6-8/h2-6H,16-17H2,1H3.
What are the key properties of 1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone?
1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone has a molecular weight of 316.41 g/mol, XLogP of 3.56, 3 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-benzoylthieno[2,3-b]thiophen-2-yl)ethanone is sourced from PubChem (CID 57149764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).