[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C22H25N2O4S+ — CID 8755025

IUPAC[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C22H24N2O4S/c1-3-16-13-17(22(26)27-4-2)21(29-16)24-19(25)14-23-20(18-11-8-12-28-18)15-9-6-5-7-10-15/h5-13,20,23H,3-4,14H2,1-2H3,(H,24,25)/p+1/t20-/m0/s1
InChIKeyMDTYFDBRJDQXCM-FQEVSTJZSA-O
MW413.52 g/mol
LogP3.37
Rot. Bonds9

About [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755025) has the molecular formula C22H25N2O4S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8755025
Molecular FormulaC22H25N2O4S+
Molecular Weight413.52 g/mol
Exact Mass413.15
IUPAC Name[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C22H24N2O4S/c1-3-16-13-17(22(26)27-4-2)21(29-16)24-19(25)14-23-20(18-11-8-12-28-18)15-9-6-5-7-10-15/h5-13,20,23H,3-4,14H2,1-2H3,(H,24,25)/p+1/t20-/m0/s1
InChIKeyMDTYFDBRJDQXCM-FQEVSTJZSA-O
XLogP3.37
TPSA85.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium with MolForge

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Related Compounds

ethyl 5-ethyl-2-[[2-[2-(furan-2-carbonylamino)-2-phenylacetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55547524
ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8919074
ethyl 5-ethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 43408258
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl 5-ethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7696881
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
ethyl 2-[(2-chlorofuran-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 106685687

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8755025) is [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is CCOC(=O)c1cc(CC)sc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is MDTYFDBRJDQXCM-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24N2O4S/c1-3-16-13-17(22(26)27-4-2)21(29-16)24-19(25)14-23-20(18-11-8-12-28-18)15-9-6-5-7-10-15/h5-13,20,23H,3-4,14H2,1-2H3,(H,24,25)/p+1/t20-/m0/s1.
What are the key properties of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 413.52 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).