[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium

C22H23N2O3S+ — CID 2098847

IUPAC[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]([NH2+]C)c1ccccc1
InChIInChI=1S/C22H22N2O3S/c1-3-27-22(26)18-17(15-10-6-4-7-11-15)14-28-21(18)24-20(25)19(23-2)16-12-8-5-9-13-16/h4-14,19,23H,3H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1
InChIKeyZOYLEGWDKPTTCI-IBGZPJMESA-O
MW395.50 g/mol
LogP3.46
Rot. Bonds7

About [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium

[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium (PubChem CID 2098847) has the molecular formula C22H23N2O3S+ and a molecular weight of 395.50 g/mol. Its IUPAC name is [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
PubChem CID2098847
Molecular FormulaC22H23N2O3S+
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]([NH2+]C)c1ccccc1
InChIInChI=1S/C22H22N2O3S/c1-3-27-22(26)18-17(15-10-6-4-7-11-15)14-28-21(18)24-20(25)19(23-2)16-12-8-5-9-13-16/h4-14,19,23H,3H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1
InChIKeyZOYLEGWDKPTTCI-IBGZPJMESA-O
XLogP3.46
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
CID 112801816
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium?
The IUPAC name of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium (CID 2098847) is [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium.
What is the SMILES notation for [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium?
The canonical SMILES for [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]([NH2+]C)c1ccccc1.
What is the InChIKey of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium?
The InChIKey is ZOYLEGWDKPTTCI-IBGZPJMESA-O. The full InChI is InChI=1S/C22H22N2O3S/c1-3-27-22(26)18-17(15-10-6-4-7-11-15)14-28-21(18)24-20(25)19(23-2)16-12-8-5-9-13-16/h4-14,19,23H,3H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium?
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium has a molecular weight of 395.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium is sourced from PubChem (CID 2098847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).