(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

C17H18F2N3O2S+ — CID 9375780

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH2+][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/p+1/t9-/m0/s1
InChIKeyVTEICUZHGYOLKS-VIFPVBQESA-O
MW366.41 g/mol
LogP2.48
Rot. Bonds6

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9375780) has the molecular formula C17H18F2N3O2S+ and a molecular weight of 366.41 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9375780
Molecular FormulaC17H18F2N3O2S+
Molecular Weight366.41 g/mol
Exact Mass366.11
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH2+][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/p+1/t9-/m0/s1
InChIKeyVTEICUZHGYOLKS-VIFPVBQESA-O
XLogP2.48
TPSA92.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium 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
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
CID 9375786
ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 8680590
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
CID 8992415
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
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
ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 7624548

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9375780) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is CCOC(=O)c1sc(N)c(C#N)c1C[NH2+][C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is VTEICUZHGYOLKS-VIFPVBQESA-O. 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/p+1/t9-/m0/s1.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 366.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9375780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).