[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

C17H19NO4S — CID 8878303

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C17H19NO4S/c1-10-8-15(12(3)23-10)17(20)22-11(2)16(19)18-13-6-5-7-14(9-13)21-4/h5-9,11H,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyBWEUGEMHGMSWIA-NSHDSACASA-N
MW333.41 g/mol
LogP3.56
Rot. Bonds5

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8878303) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8878303
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C17H19NO4S/c1-10-8-15(12(3)23-10)17(20)22-11(2)16(19)18-13-6-5-7-14(9-13)21-4/h5-9,11H,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyBWEUGEMHGMSWIA-NSHDSACASA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634659
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927126
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666336
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901293
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383060

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (CID 8878303) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(C)sc2C)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is BWEUGEMHGMSWIA-NSHDSACASA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-8-15(12(3)23-10)17(20)22-11(2)16(19)18-13-6-5-7-14(9-13)21-4/h5-9,11H,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8878303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).