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

C21H27N3O2S — CID 8992415

IUPACethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN[C@@H](c1ccc(CC)cc1)C(C)C
InChIInChI=1S/C21H27N3O2S/c1-5-14-7-9-15(10-8-14)18(13(3)4)24-12-17-16(11-22)20(23)27-19(17)21(25)26-6-2/h7-10,13,18,24H,5-6,12,23H2,1-4H3/t18-/m1/s1
InChIKeyZBSBKOOZKFUIHZ-GOSISDBHSA-N
MW385.53 g/mol
LogP4.43
Rot. Bonds8

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

ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 8992415) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
PubChem CID8992415
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Nameethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN[C@@H](c1ccc(CC)cc1)C(C)C
InChIInChI=1S/C21H27N3O2S/c1-5-14-7-9-15(10-8-14)18(13(3)4)24-12-17-16(11-22)20(23)27-19(17)21(25)26-6-2/h7-10,13,18,24H,5-6,12,23H2,1-4H3/t18-/m1/s1
InChIKeyZBSBKOOZKFUIHZ-GOSISDBHSA-N
XLogP4.43
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate
CID 8755562
(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-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 8535931
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770528
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate (CID 8992415) is ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN[C@@H](c1ccc(CC)cc1)C(C)C.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is ZBSBKOOZKFUIHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-5-14-7-9-15(10-8-14)18(13(3)4)24-12-17-16(11-22)20(23)27-19(17)21(25)26-6-2/h7-10,13,18,24H,5-6,12,23H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.43, 8 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-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 8992415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).