[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C20H16N2O3S2 — CID 8998561

IUPAC[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C20H16N2O3S2/c1-12-3-5-14(6-4-12)16-8-10-26-17(16)20(24)25-13(2)18(23)22-19-15(11-21)7-9-27-19/h3-10,13H,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyKTWMCXLFUFNOJW-ZDUSSCGKSA-N
MW396.49 g/mol
LogP4.84
Rot. Bonds5

About [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 8998561) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID8998561
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C20H16N2O3S2/c1-12-3-5-14(6-4-12)16-8-10-26-17(16)20(24)25-13(2)18(23)22-19-15(11-21)7-9-27-19/h3-10,13H,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyKTWMCXLFUFNOJW-ZDUSSCGKSA-N
XLogP4.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735735
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735731
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923408
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825735
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 8998561) is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is KTWMCXLFUFNOJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-12-3-5-14(6-4-12)16-8-10-26-17(16)20(24)25-13(2)18(23)22-19-15(11-21)7-9-27-19/h3-10,13H,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 8998561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).