[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium

C19H23F2N2O3S+ — CID 9370480

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)sc(C)c1C
InChIInChI=1S/C19H22F2N2O3S/c1-5-26-19(25)17-10(2)12(4)27-18(17)23-16(24)9-22-11(3)14-7-6-13(20)8-15(14)21/h6-8,11,22H,5,9H2,1-4H3,(H,23,24)/p+1/t11-/m0/s1
InChIKeyFZEVRLSJJXGGJB-NSHDSACASA-O
MW397.47 g/mol
LogP3.08
Rot. Bonds7

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 9370480) has the molecular formula C19H23F2N2O3S+ and a molecular weight of 397.47 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID9370480
Molecular FormulaC19H23F2N2O3S+
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)sc(C)c1C
InChIInChI=1S/C19H22F2N2O3S/c1-5-26-19(25)17-10(2)12(4)27-18(17)23-16(24)9-22-11(3)14-7-6-13(20)8-15(14)21/h6-8,11,22H,5,9H2,1-4H3,(H,23,24)/p+1/t11-/m0/s1
InChIKeyFZEVRLSJJXGGJB-NSHDSACASA-O
XLogP3.08
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370514
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368975
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771927
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9370103
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370154

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium (CID 9370480) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1c(NC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)sc(C)c1C.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is FZEVRLSJJXGGJB-NSHDSACASA-O. The full InChI is InChI=1S/C19H22F2N2O3S/c1-5-26-19(25)17-10(2)12(4)27-18(17)23-16(24)9-22-11(3)14-7-6-13(20)8-15(14)21/h6-8,11,22H,5,9H2,1-4H3,(H,23,24)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 397.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9370480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).