[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

C18H21NO3S — CID 8631521

IUPAC[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)c1cccs1
InChIInChI=1S/C18H21NO3S/c1-11(2)14-8-5-7-12(3)16(14)19-17(20)13(4)22-18(21)15-9-6-10-23-15/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyGVLSECLIADVKEC-ZDUSSCGKSA-N
MW331.44 g/mol
LogP4.36
Rot. Bonds5

About [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 8631521) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID8631521
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)c1cccs1
InChIInChI=1S/C18H21NO3S/c1-11(2)14-8-5-7-12(3)16(14)19-17(20)13(4)22-18(21)15-9-6-10-23-15/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyGVLSECLIADVKEC-ZDUSSCGKSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 46825687
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
CID 8648821
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549911
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568140
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7569722
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 46535437

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 8631521) is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is Cc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)c1cccs1.
What is the InChIKey of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is GVLSECLIADVKEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11(2)14-8-5-7-12(3)16(14)19-17(20)13(4)22-18(21)15-9-6-10-23-15/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 8631521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).