4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid

C20H13BrCl2FNO3S — CID 58295377

IUPAC4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H13BrCl2FNO3S/c21-11-6-4-10(5-7-11)13-9-29-19(17(13)20(27)28)25-18(26)16(24)8-12-14(22)2-1-3-15(12)23/h1-7,9,16H,8H2,(H,25,26)(H,27,28)
InChIKeyHYFZMFHGFSUZDY-UHFFFAOYSA-N
MW517.20 g/mol
LogP6.70
Rot. Bonds6

About 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid (PubChem CID 58295377) has the molecular formula C20H13BrCl2FNO3S and a molecular weight of 517.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
PubChem CID58295377
Molecular FormulaC20H13BrCl2FNO3S
Molecular Weight517.20 g/mol
Exact Mass514.92
IUPAC Name4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H13BrCl2FNO3S/c21-11-6-4-10(5-7-11)13-9-29-19(17(13)20(27)28)25-18(26)16(24)8-12-14(22)2-1-3-15(12)23/h1-7,9,16H,8H2,(H,25,26)(H,27,28)
InChIKeyHYFZMFHGFSUZDY-UHFFFAOYSA-N
XLogP6.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.20
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67224639
4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene
CID 143954323
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 59536006
tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
CID 58417689
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 158714017
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-bromophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[4-(2-chlorophenyl)-3-cyano-2-oxobutyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[4-(2,6-dichlorophenyl)-3-fluoro-2-oxobutyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[4-(2-isocyanophenyl)-2-oxobutyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-4-phenyl-3-(tetrazol-1-yl)butyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(3-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 161091557
4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87308439
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid (CID 58295377) is 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is HYFZMFHGFSUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2FNO3S/c21-11-6-4-10(5-7-11)13-9-29-19(17(13)20(27)28)25-18(26)16(24)8-12-14(22)2-1-3-15(12)23/h1-7,9,16H,8H2,(H,25,26)(H,27,28).
What are the key properties of 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 517.20 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).