3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid

C20H14ClF3N2O6S — CID 68715026

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1c(Nc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])csc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C20H14ClF3N2O6S/c1-10(12-4-2-3-5-13(12)21)31-17-15(9-33-18(17)19(27)28)25-14-7-6-11(32-20(22,23)24)8-16(14)26(29)30/h2-10,25H,1H3,(H,27,28)/t10-/m1/s1
InChIKeyXKTFBVFPAPBOKN-SNVBAGLBSA-N
MW502.85 g/mol
LogP6.79
Rot. Bonds8

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid

3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid (PubChem CID 68715026) has the molecular formula C20H14ClF3N2O6S and a molecular weight of 502.85 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid
PubChem CID68715026
Molecular FormulaC20H14ClF3N2O6S
Molecular Weight502.85 g/mol
Exact Mass502.02
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1c(Nc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])csc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C20H14ClF3N2O6S/c1-10(12-4-2-3-5-13(12)21)31-17-15(9-33-18(17)19(27)28)25-14-7-6-11(32-20(22,23)24)8-16(14)26(29)30/h2-10,25H,1H3,(H,27,28)/t10-/m1/s1
InChIKeyXKTFBVFPAPBOKN-SNVBAGLBSA-N
XLogP6.79
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.85
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid
CID 67430622
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 168520063
4-anilino-3-nitrobenzoic acid
CID 3824366
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 59136011
ethyl 2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 72526048
3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid (CID 68715026) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid is C[C@@H](Oc1c(Nc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])csc1C(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid?
The InChIKey is XKTFBVFPAPBOKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H14ClF3N2O6S/c1-10(12-4-2-3-5-13(12)21)31-17-15(9-33-18(17)19(27)28)25-14-7-6-11(32-20(22,23)24)8-16(14)26(29)30/h2-10,25H,1H3,(H,27,28)/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid has a molecular weight of 502.85 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-[2-nitro-4-(trifluoromethoxy)anilino]thiophene-2-carboxylic acid is sourced from PubChem (CID 68715026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).