methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate

C12H13NO2S — CID 28928797

IUPACmethyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N)C[C@@H](c2ccccc2)S1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-6,10H,7,13H2,1H3/t10-/m0/s1
InChIKeyJIQGBXZBRBSLDX-JTQLQIEISA-N
MW235.31 g/mol
LogP2.21
Rot. Bonds2

About methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate

methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 28928797) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID28928797
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N)C[C@@H](c2ccccc2)S1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-6,10H,7,13H2,1H3/t10-/m0/s1
InChIKeyJIQGBXZBRBSLDX-JTQLQIEISA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 70870118
3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 89153690
methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 70870025
methyl (6S)-2-amino-6-phenyl-6H-1,3,4-thiadiazine-5-carboxylate
CID 40541038
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 5-amino-2-(2-phenylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 103199626
4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid
CID 141266304
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
CID 132936879
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
(2R)-2-(4-methoxyphenyl)-2,3-dihydrothiochromen-4-one
CID 102315074

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate (CID 28928797) is methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(N)C[C@@H](c2ccccc2)S1.
What is the InChIKey of methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is JIQGBXZBRBSLDX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-6,10H,7,13H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 28928797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).