ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C22H27FN2O4S — CID 42415918

IUPACethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C22H27FN2O4S/c1-4-28-22(27)20-18(16-5-7-17(23)8-6-16)13-30-21(20)24-19(26)9-10-25-11-14(2)29-15(3)12-25/h5-8,13-15H,4,9-12H2,1-3H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyZXDLJIVAHILJQZ-GJZGRUSLSA-N
MW434.53 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 42415918) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID42415918
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Nameethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C22H27FN2O4S/c1-4-28-22(27)20-18(16-5-7-17(23)8-6-16)13-30-21(20)24-19(26)9-10-25-11-14(2)29-15(3)12-25/h5-8,13-15H,4,9-12H2,1-3H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyZXDLJIVAHILJQZ-GJZGRUSLSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 28985089
methyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 27524291
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4292457
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-fluorophenyl)propanamide
CID 771352
ethyl 4-cyclopropyl-2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 8898976
[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2098851
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 42415918) is ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is ZXDLJIVAHILJQZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-4-28-22(27)20-18(16-5-7-17(23)8-6-16)13-30-21(20)24-19(26)9-10-25-11-14(2)29-15(3)12-25/h5-8,13-15H,4,9-12H2,1-3H3,(H,24,26)/t14-,15-/m0/s1.
What are the key properties of ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 42415918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).