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

C23H21F2NO3S — CID 67299912

IUPACpropan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCNC(=O)c2cc(F)cc(-c3cccc(F)c3)c2)s1
InChIInChI=1S/C23H21F2NO3S/c1-14(2)29-23(28)21-7-6-20(30-21)8-9-26-22(27)17-10-16(12-19(25)13-17)15-4-3-5-18(24)11-15/h3-7,10-14H,8-9H2,1-2H3,(H,26,27)
InChIKeyWETTZXVJIXALAQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.23
Rot. Bonds7

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

propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate (PubChem CID 67299912) has the molecular formula C23H21F2NO3S and a molecular weight of 429.49 g/mol. Its IUPAC name is propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
PubChem CID67299912
Molecular FormulaC23H21F2NO3S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namepropan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCNC(=O)c2cc(F)cc(-c3cccc(F)c3)c2)s1
InChIInChI=1S/C23H21F2NO3S/c1-14(2)29-23(28)21-7-6-20(30-21)8-9-26-22(27)17-10-16(12-19(25)13-17)15-4-3-5-18(24)11-15/h3-7,10-14H,8-9H2,1-2H3,(H,26,27)
InChIKeyWETTZXVJIXALAQ-UHFFFAOYSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate (CID 67299912) is propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCNC(=O)c2cc(F)cc(-c3cccc(F)c3)c2)s1.
What is the InChIKey of propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
The InChIKey is WETTZXVJIXALAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3S/c1-14(2)29-23(28)21-7-6-20(30-21)8-9-26-22(27)17-10-16(12-19(25)13-17)15-4-3-5-18(24)11-15/h3-7,10-14H,8-9H2,1-2H3,(H,26,27).
What are the key properties of propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate?
propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 5.23, 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-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 67299912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).