ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate

C20H19N3O3S — CID 8755562

IUPACethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN[C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C20H19N3O3S/c1-2-25-20(24)18-15(14(11-21)19(22)27-18)12-23-17(16-9-6-10-26-16)13-7-4-3-5-8-13/h3-10,17,23H,2,12,22H2,1H3/t17-/m0/s1
InChIKeyAOEVUAPKXLVKLU-KRWDZBQOSA-N
MW381.46 g/mol
LogP3.85
Rot. Bonds7

About ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 8755562) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate
PubChem CID8755562
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN[C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C20H19N3O3S/c1-2-25-20(24)18-15(14(11-21)19(22)27-18)12-23-17(16-9-6-10-26-16)13-7-4-3-5-8-13/h3-10,17,23H,2,12,22H2,1H3/t17-/m0/s1
InChIKeyAOEVUAPKXLVKLU-KRWDZBQOSA-N
XLogP3.85
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
CID 8992415
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332347
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
CID 9375786
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl (4R)-4-ethyl-6-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8755674
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 7229364
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7418122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate (CID 8755562) is ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN[C@@H](c1ccccc1)c1ccco1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is AOEVUAPKXLVKLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-25-20(24)18-15(14(11-21)19(22)27-18)12-23-17(16-9-6-10-26-16)13-7-4-3-5-8-13/h3-10,17,23H,2,12,22H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 8755562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).