[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C15H12N2O4S2 — CID 11927035

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C15H12N2O4S2/c1-23(20)12-5-3-2-4-11(12)15(19)21-9-13(18)17-14-10(8-16)6-7-22-14/h2-7H,9H2,1H3,(H,17,18)/t23-/m1/s1
InChIKeyCWSCVNZVVUEQBJ-HSZRJFAPSA-N
MW348.41 g/mol
LogP2.15
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927035) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927035
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C15H12N2O4S2/c1-23(20)12-5-3-2-4-11(12)15(19)21-9-13(18)17-14-10(8-16)6-7-22-14/h2-7H,9H2,1H3,(H,17,18)/t23-/m1/s1
InChIKeyCWSCVNZVVUEQBJ-HSZRJFAPSA-N
XLogP2.15
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924968
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926906
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926909
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2626977
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771198
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626907
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11927035) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is CWSCVNZVVUEQBJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-23(20)12-5-3-2-4-11(12)15(19)21-9-13(18)17-14-10(8-16)6-7-22-14/h2-7H,9H2,1H3,(H,17,18)/t23-/m1/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 348.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).