methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate

C16H17FN2O3S — CID 97054655

IUPACmethyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)[C@H](C(N)=O)c1cccc(F)c1
InChIInChI=1S/C16H17FN2O3S/c1-19(9-11-6-7-23-14(11)16(21)22-2)13(15(18)20)10-4-3-5-12(17)8-10/h3-8,13H,9H2,1-2H3,(H2,18,20)/t13-/m0/s1
InChIKeyKNVSSKFYKWBNFL-ZDUSSCGKSA-N
MW336.39 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate

methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 97054655) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
PubChem CID97054655
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)[C@H](C(N)=O)c1cccc(F)c1
InChIInChI=1S/C16H17FN2O3S/c1-19(9-11-6-7-23-14(11)16(21)22-2)13(15(18)20)10-4-3-5-12(17)8-10/h3-8,13H,9H2,1-2H3,(H2,18,20)/t13-/m0/s1
InChIKeyKNVSSKFYKWBNFL-ZDUSSCGKSA-N
XLogP2.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

2-(3-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methyl-methylamino]acetamide
CID 110009403
2-(3-fluorophenyl)-2-[methyl-[(4-phenylphenyl)methyl]amino]acetamide
CID 86886828
(2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-(3-fluorophenyl)acetamide
CID 97158492
2-(3-fluorophenyl)-2-[methyl-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 71986954
methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
CID 97061464
(2R)-2-(3-fluorophenyl)-2-[methyl-[(2-phenyl-1,3-oxazol-4-yl)methyl]amino]acetamide
CID 95900005
(2R)-2-(3-fluorophenyl)-2-[methyl-[2-[[(2S)-oxolan-2-yl]methoxy]ethyl]amino]acetamide
CID 99105593
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
2-[[2-(2-chlorophenyl)-2-hydroxyethyl]-methylamino]-2-(3-fluorophenyl)acetamide
CID 110930711
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 51981788
(2S)-2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2-phenylacetamide
CID 37414985

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate (CID 97054655) is methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1sccc1CN(C)[C@H](C(N)=O)c1cccc(F)c1.
What is the InChIKey of methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is KNVSSKFYKWBNFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-19(9-11-6-7-23-14(11)16(21)22-2)13(15(18)20)10-4-3-5-12(17)8-10/h3-8,13H,9H2,1-2H3,(H2,18,20)/t13-/m0/s1.
What are the key properties of methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 97054655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).