[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium

C20H25FN3O4S+ — CID 8792453

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H24FN3O4S/c1-3-24(13-18(26)23-20(27)28-4-2)12-17(25)22-19(16-6-5-11-29-16)14-7-9-15(21)10-8-14/h5-11,19H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26,27)/p+1/t19-/m1/s1
InChIKeyWAUWJCVWMFYUJU-LJQANCHMSA-O
MW422.50 g/mol
LogP1.27
Rot. Bonds9

About [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium

[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium (PubChem CID 8792453) has the molecular formula C20H25FN3O4S+ and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
PubChem CID8792453
Molecular FormulaC20H25FN3O4S+
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H24FN3O4S/c1-3-24(13-18(26)23-20(27)28-4-2)12-17(25)22-19(16-6-5-11-29-16)14-7-9-15(21)10-8-14/h5-11,19H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26,27)/p+1/t19-/m1/s1
InChIKeyWAUWJCVWMFYUJU-LJQANCHMSA-O
XLogP1.27
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930
[2-(tert-butylamino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8794366
ethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 13090015
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
4-O-ethyl 2-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46606219
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
CID 8906826
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium (CID 8792453) is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium?
The InChIKey is WAUWJCVWMFYUJU-LJQANCHMSA-O. The full InChI is InChI=1S/C20H24FN3O4S/c1-3-24(13-18(26)23-20(27)28-4-2)12-17(25)22-19(16-6-5-11-29-16)14-7-9-15(21)10-8-14/h5-11,19H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26,27)/p+1/t19-/m1/s1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium?
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium has a molecular weight of 422.50 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8792453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).