[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium

C24H27N2O3S+ — CID 7987122

IUPAC[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
SMILESCCC[NH2+][C@@H](C(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC)c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-3-15-25-21(18-13-9-6-10-14-18)22(27)26-23-20(24(28)29-4-2)19(16-30-23)17-11-7-5-8-12-17/h5-14,16,21,25H,3-4,15H2,1-2H3,(H,26,27)/p+1/t21-/m1/s1
InChIKeyYJCWXWZNOKKDKR-OAQYLSRUSA-O
MW423.56 g/mol
LogP4.24
Rot. Bonds9

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

[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium (PubChem CID 7987122) has the molecular formula C24H27N2O3S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium.

Molecular Properties

Compound Name[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
PubChem CID7987122
Molecular FormulaC24H27N2O3S+
Molecular Weight423.56 g/mol
Exact Mass423.17
IUPAC Name[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
SMILESCCC[NH2+][C@@H](C(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC)c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-3-15-25-21(18-13-9-6-10-14-18)22(27)26-23-20(24(28)29-4-2)19(16-30-23)17-11-7-5-8-12-17/h5-14,16,21,25H,3-4,15H2,1-2H3,(H,26,27)/p+1/t21-/m1/s1
InChIKeyYJCWXWZNOKKDKR-OAQYLSRUSA-O
XLogP4.24
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.24
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

[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
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-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
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
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2370664
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium?
The IUPAC name of [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium (CID 7987122) is [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium.
What is the SMILES notation for [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium?
The canonical SMILES for [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium is CCC[NH2+][C@@H](C(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC)c1ccccc1.
What is the InChIKey of [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium?
The InChIKey is YJCWXWZNOKKDKR-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H26N2O3S/c1-3-15-25-21(18-13-9-6-10-14-18)22(27)26-23-20(24(28)29-4-2)19(16-30-23)17-11-7-5-8-12-17/h5-14,16,21,25H,3-4,15H2,1-2H3,(H,26,27)/p+1/t21-/m1/s1.
What are the key properties of [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium?
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium has a molecular weight of 423.56 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium is sourced from PubChem (CID 7987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).