[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate

C24H19FN2O3S — CID 46609045

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccc2)cc1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C24H19FN2O3S/c25-19-9-5-17(6-10-19)23(21-4-3-15-31-21)26-22(28)16-30-24(29)18-7-11-20(12-8-18)27-13-1-2-14-27/h1-15,23H,16H2,(H,26,28)
InChIKeyUYKXFONMPCXKRJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.74
Rot. Bonds7

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate (PubChem CID 46609045) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
PubChem CID46609045
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccc2)cc1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C24H19FN2O3S/c25-19-9-5-17(6-10-19)23(21-4-3-15-31-21)26-22(28)16-30-24(29)18-7-11-20(12-8-18)27-13-1-2-14-27/h1-15,23H,16H2,(H,26,28)
InChIKeyUYKXFONMPCXKRJ-UHFFFAOYSA-N
XLogP4.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8668067
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 46613600
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228850
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 25331178
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497665

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate (CID 46609045) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate is O=C(COC(=O)c1ccc(-n2cccc2)cc1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
The InChIKey is UYKXFONMPCXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S/c25-19-9-5-17(6-10-19)23(21-4-3-15-31-21)26-22(28)16-30-24(29)18-7-11-20(12-8-18)27-13-1-2-14-27/h1-15,23H,16H2,(H,26,28).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate has a molecular weight of 434.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 46609045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).