[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate

C17H16N2O4S2 — CID 55424773

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C17H16N2O4S2/c1-3-18-17(22)19-15(20)9(2)23-16(21)13-8-12-14(25-13)10-6-4-5-7-11(10)24-12/h4-9H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyCUKMZYJUXJEMCO-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.51
Rot. Bonds4

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 55424773) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID55424773
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C17H16N2O4S2/c1-3-18-17(22)19-15(20)9(2)23-16(21)13-8-12-14(25-13)10-6-4-5-7-11(10)24-12/h4-9H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyCUKMZYJUXJEMCO-UHFFFAOYSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 16512861
(1-morpholin-4-yl-1-oxopropan-2-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424809
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790287
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 41226602
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123327
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3884279
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927055

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate (CID 55424773) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1cc2sc3ccccc3c2s1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is CUKMZYJUXJEMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-3-18-17(22)19-15(20)9(2)23-16(21)13-8-12-14(25-13)10-6-4-5-7-11(10)24-12/h4-9H,3H2,1-2H3,(H2,18,19,20,22).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 55424773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).