[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

C21H18FNO5S — CID 43032778

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)c1O
InChIInChI=1S/C21H18FNO5S/c1-27-16-5-2-4-15(20(16)25)21(26)28-12-18(24)23-19(17-6-3-11-29-17)13-7-9-14(22)10-8-13/h2-11,19,25H,12H2,1H3,(H,23,24)
InChIKeyKJPNKFYIUGGBNY-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.66
Rot. Bonds7

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (PubChem CID 43032778) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
PubChem CID43032778
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)c1O
InChIInChI=1S/C21H18FNO5S/c1-27-16-5-2-4-15(20(16)25)21(26)28-12-18(24)23-19(17-6-3-11-29-17)13-7-9-14(22)10-8-13/h2-11,19,25H,12H2,1H3,(H,23,24)
InChIKeyKJPNKFYIUGGBNY-UHFFFAOYSA-N
XLogP3.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 55404137
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228850
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[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
[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-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8808304
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 46613600
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18075722
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (CID 43032778) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)c1O.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is KJPNKFYIUGGBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-27-16-5-2-4-15(20(16)25)21(26)28-12-18(24)23-19(17-6-3-11-29-17)13-7-9-14(22)10-8-13/h2-11,19,25H,12H2,1H3,(H,23,24).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 415.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 43032778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).