4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid

C20H14Cl2FNO3S — CID 58295629

IUPAC4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H](F)Cc1ccccc1Cl
InChIInChI=1S/C20H14Cl2FNO3S/c21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)24-18(25)16(23)9-12-3-1-2-4-15(12)22/h1-8,10,16H,9H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyROGZWRXTDBUDSA-INIZCTEOSA-N
MW438.31 g/mol
LogP5.94
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid (PubChem CID 58295629) has the molecular formula C20H14Cl2FNO3S and a molecular weight of 438.31 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
PubChem CID58295629
Molecular FormulaC20H14Cl2FNO3S
Molecular Weight438.31 g/mol
Exact Mass437.01
IUPAC Name4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H](F)Cc1ccccc1Cl
InChIInChI=1S/C20H14Cl2FNO3S/c21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)24-18(25)16(23)9-12-3-1-2-4-15(12)22/h1-8,10,16H,9H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyROGZWRXTDBUDSA-INIZCTEOSA-N
XLogP5.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.94
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

2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67224639
tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
CID 58417689
4-(4-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295377
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-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
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-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid (CID 58295629) is 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H](F)Cc1ccccc1Cl.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is ROGZWRXTDBUDSA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14Cl2FNO3S/c21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)24-18(25)16(23)9-12-3-1-2-4-15(12)22/h1-8,10,16H,9H2,(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 438.31 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).