2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

C20H12Cl2F3NO3S — CID 67224639

IUPAC2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(F)Cc1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H12Cl2F3NO3S/c21-11-3-1-9(2-4-11)12-8-30-19(17(12)20(28)29)26-18(27)16(25)6-10-5-14(23)15(24)7-13(10)22/h1-5,7-8,16H,6H2,(H,26,27)(H,28,29)
InChIKeyYCMIFYDXZVRPMP-UHFFFAOYSA-N
MW474.29 g/mol
LogP6.22
Rot. Bonds6

About 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 67224639) has the molecular formula C20H12Cl2F3NO3S and a molecular weight of 474.29 g/mol. Its IUPAC name is 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID67224639
Molecular FormulaC20H12Cl2F3NO3S
Molecular Weight474.29 g/mol
Exact Mass472.99
IUPAC Name2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(F)Cc1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H12Cl2F3NO3S/c21-11-3-1-9(2-4-11)12-8-30-19(17(12)20(28)29)26-18(27)16(25)6-10-5-14(23)15(24)7-13(10)22/h1-5,7-8,16H,6H2,(H,26,27)(H,28,29)
InChIKeyYCMIFYDXZVRPMP-UHFFFAOYSA-N
XLogP6.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.29
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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
4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295377
4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene
CID 143954323
tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
CID 58417689
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 67224639) is 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(F)Cc1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is YCMIFYDXZVRPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3NO3S/c21-11-3-1-9(2-4-11)12-8-30-19(17(12)20(28)29)26-18(27)16(25)6-10-5-14(23)15(24)7-13(10)22/h1-5,7-8,16H,6H2,(H,26,27)(H,28,29).
What are the key properties of 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 474.29 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 67224639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).