4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid

C19H13Br2ClFNO4S — CID 21084857

IUPAC4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3c(F)cccc3Cl)c(Br)c2)CSC1
InChIInChI=1S/C19H13Br2ClFNO4S/c20-13-4-9(24-18(25)11-7-29-8-12(11)19(26)27)5-14(21)17(13)28-6-10-15(22)2-1-3-16(10)23/h1-5H,6-8H2,(H,24,25)(H,26,27)
InChIKeyVCQPZLVKNCRCMJ-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.65
Rot. Bonds6

About 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid

4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid (PubChem CID 21084857) has the molecular formula C19H13Br2ClFNO4S and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
PubChem CID21084857
Molecular FormulaC19H13Br2ClFNO4S
Molecular Weight565.64 g/mol
Exact Mass562.86
IUPAC Name4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3c(F)cccc3Cl)c(Br)c2)CSC1
InChIInChI=1S/C19H13Br2ClFNO4S/c20-13-4-9(24-18(25)11-7-29-8-12(11)19(26)27)5-14(21)17(13)28-6-10-15(22)2-1-3-16(10)23/h1-5H,6-8H2,(H,24,25)(H,26,27)
InChIKeyVCQPZLVKNCRCMJ-UHFFFAOYSA-N
XLogP5.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 170054640
2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 131969764
3-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoroaniline
CID 61496215
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 114930306
3-[(2-chloro-6-fluorophenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 112813104
N-[4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66543586
N-[[3-bromo-5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22680621
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 19661069
4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66537037
4-amino-3-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
CID 61496257
(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate
CID 1293916
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
The IUPAC name of 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid (CID 21084857) is 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
The canonical SMILES for 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid is O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3c(F)cccc3Cl)c(Br)c2)CSC1.
What is the InChIKey of 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
The InChIKey is VCQPZLVKNCRCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2ClFNO4S/c20-13-4-9(24-18(25)11-7-29-8-12(11)19(26)27)5-14(21)17(13)28-6-10-15(22)2-1-3-16(10)23/h1-5H,6-8H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid has a molecular weight of 565.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid is sourced from PubChem (CID 21084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).