[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate

C14H11BrFNO3S — CID 9383451

IUPAC[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccsc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO3S/c1-8(20-14(19)9-4-5-21-7-9)13(18)17-12-3-2-10(15)6-11(12)16/h2-8H,1H3,(H,17,18)/t8-/m1/s1
InChIKeyFSYPWOORLCBAPN-MRVPVSSYSA-N
MW372.22 g/mol
LogP3.83
Rot. Bonds4

About [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate

[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate (PubChem CID 9383451) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
PubChem CID9383451
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccsc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO3S/c1-8(20-14(19)9-4-5-21-7-9)13(18)17-12-3-2-10(15)6-11(12)16/h2-8H,1H3,(H,17,18)/t8-/m1/s1
InChIKeyFSYPWOORLCBAPN-MRVPVSSYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975011
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954796
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578082
N-(4-bromo-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 18084154
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate (CID 9383451) is [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate is C[C@@H](OC(=O)c1ccsc1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The InChIKey is FSYPWOORLCBAPN-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c1-8(20-14(19)9-4-5-21-7-9)13(18)17-12-3-2-10(15)6-11(12)16/h2-8H,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate is sourced from PubChem (CID 9383451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).