2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate

C22H19F2NO4S — CID 67299950

IUPAC2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCNC(=O)c2cc(-c3cccc(F)c3)ccc2F)s1
InChIInChI=1S/C22H19F2NO4S/c23-16-3-1-2-14(12-16)15-4-6-19(24)18(13-15)21(27)25-9-8-17-5-7-20(30-17)22(28)29-11-10-26/h1-7,12-13,26H,8-11H2,(H,25,27)
InChIKeyFLOWOTJEPZNZNN-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.81
Rot. Bonds8

About 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate (PubChem CID 67299950) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
PubChem CID67299950
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCNC(=O)c2cc(-c3cccc(F)c3)ccc2F)s1
InChIInChI=1S/C22H19F2NO4S/c23-16-3-1-2-14(12-16)15-4-6-19(24)18(13-15)21(27)25-9-8-17-5-7-20(30-17)22(28)29-11-10-26/h1-7,12-13,26H,8-11H2,(H,25,27)
InChIKeyFLOWOTJEPZNZNN-UHFFFAOYSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 138670561
CID 138670561
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-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670951
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-[[[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
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138672156
4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 156073536
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073552

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate (CID 67299950) is 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate is O=C(OCCO)c1ccc(CCNC(=O)c2cc(-c3cccc(F)c3)ccc2F)s1.
What is the InChIKey of 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The InChIKey is FLOWOTJEPZNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c23-16-3-1-2-14(12-16)15-4-6-19(24)18(13-15)21(27)25-9-8-17-5-7-20(30-17)22(28)29-11-10-26/h1-7,12-13,26H,8-11H2,(H,25,27).
What are the key properties of 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 67299950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).