ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate

C17H17F2N3O2S — CID 9375786

IUPACethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2N3O2S/c1-3-24-17(23)15-12(11(7-20)16(21)25-15)8-22-9(2)10-4-5-13(18)14(19)6-10/h4-6,9,22H,3,8,21H2,1-2H3/t9-/m1/s1
InChIKeyVTEICUZHGYOLKS-SECBINFHSA-N
MW365.41 g/mol
LogP3.51
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 9375786) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
PubChem CID9375786
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Nameethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2N3O2S/c1-3-24-17(23)15-12(11(7-20)16(21)25-15)8-22-9(2)10-4-5-13(18)14(19)6-10/h4-6,9,22H,3,8,21H2,1-2H3/t9-/m1/s1
InChIKeyVTEICUZHGYOLKS-SECBINFHSA-N
XLogP3.51
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375785
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375780
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
CID 8992415
ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 8680590
ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate
CID 8755562
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate (CID 9375786) is ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is VTEICUZHGYOLKS-SECBINFHSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c1-3-24-17(23)15-12(11(7-20)16(21)25-15)8-22-9(2)10-4-5-13(18)14(19)6-10/h4-6,9,22H,3,8,21H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 9375786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).