[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

C20H24FN2O4S+ — CID 2098851

IUPAC[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C[NH2+]C[C@H]1CCCO1
InChIInChI=1S/C20H23FN2O4S/c1-2-26-20(25)18-16(13-5-7-14(21)8-6-13)12-28-19(18)23-17(24)11-22-10-15-4-3-9-27-15/h5-8,12,15,22H,2-4,9-11H2,1H3,(H,23,24)/p+1/t15-/m1/s1
InChIKeyHDXHCRZOCKMKHP-OAHLLOKOSA-O
MW407.49 g/mol
LogP2.41
Rot. Bonds8

About [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (PubChem CID 2098851) has the molecular formula C20H24FN2O4S+ and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
PubChem CID2098851
Molecular FormulaC20H24FN2O4S+
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C[NH2+]C[C@H]1CCCO1
InChIInChI=1S/C20H23FN2O4S/c1-2-26-20(25)18-16(13-5-7-14(21)8-6-13)12-28-19(18)23-17(24)11-22-10-15-4-3-9-27-15/h5-8,12,15,22H,2-4,9-11H2,1H3,(H,23,24)/p+1/t15-/m1/s1
InChIKeyHDXHCRZOCKMKHP-OAHLLOKOSA-O
XLogP2.41
TPSA81.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate
CID 23852143
ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4292457
ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1147024
ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 24561254
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 42415918
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate
CID 19204671
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (CID 2098851) is [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C[NH2+]C[C@H]1CCCO1.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The InChIKey is HDXHCRZOCKMKHP-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23FN2O4S/c1-2-26-20(25)18-16(13-5-7-14(21)8-6-13)12-28-19(18)23-17(24)11-22-10-15-4-3-9-27-15/h5-8,12,15,22H,2-4,9-11H2,1H3,(H,23,24)/p+1/t15-/m1/s1.
What are the key properties of [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium has a molecular weight of 407.49 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 2098851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).