propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate

C23H22FNO3S — CID 67299930

IUPACpropan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)s1
InChIInChI=1S/C23H22FNO3S/c1-15(2)28-23(27)21-10-9-20(29-21)11-12-25-22(26)18-7-3-5-16(13-18)17-6-4-8-19(24)14-17/h3-10,13-15H,11-12H2,1-2H3,(H,25,26)
InChIKeyWIIOXRUAVDKAIX-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.09
Rot. Bonds7

About propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate

propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate (PubChem CID 67299930) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
PubChem CID67299930
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Namepropan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)s1
InChIInChI=1S/C23H22FNO3S/c1-15(2)28-23(27)21-10-9-20(29-21)11-12-25-22(26)18-7-3-5-16(13-18)17-6-4-8-19(24)14-17/h3-10,13-15H,11-12H2,1-2H3,(H,25,26)
InChIKeyWIIOXRUAVDKAIX-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 138670561
CID 138670561
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
4-{(1S)-1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic Acid
CID 24953625
4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670563
4-[(1R)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670564
4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670961
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670964
4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
CID 138671595
4-[(1S)-1-[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671623
4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138671633

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate (CID 67299930) is propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)s1.
What is the InChIKey of propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The InChIKey is WIIOXRUAVDKAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-15(2)28-23(27)21-10-9-20(29-21)11-12-25-22(26)18-7-3-5-16(13-18)17-6-4-8-19(24)14-17/h3-10,13-15H,11-12H2,1-2H3,(H,25,26).
What are the key properties of propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 67299930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).