3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid

C22H15F6NO4S — CID 56643015

IUPAC3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C22H15F6NO4S/c23-12-8-14(24)18(15(25)9-12)20(30)29-16-10-17(34-19(16)21(31)32)11-2-4-13(5-3-11)33-7-1-6-22(26,27)28/h2-5,8-10H,1,6-7H2,(H,29,30)(H,31,32)
InChIKeyONIWWHWJKWWFNM-UHFFFAOYSA-N
MW503.42 g/mol
LogP6.50
Rot. Bonds8

About 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid

3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 56643015) has the molecular formula C22H15F6NO4S and a molecular weight of 503.42 g/mol. Its IUPAC name is 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID56643015
Molecular FormulaC22H15F6NO4S
Molecular Weight503.42 g/mol
Exact Mass503.06
IUPAC Name3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C22H15F6NO4S/c23-12-8-14(24)18(15(25)9-12)20(30)29-16-10-17(34-19(16)21(31)32)11-2-4-13(5-3-11)33-7-1-6-22(26,27)28/h2-5,8-10H,1,6-7H2,(H,29,30)(H,31,32)
InChIKeyONIWWHWJKWWFNM-UHFFFAOYSA-N
XLogP6.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-Difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
CID 23602075
3-[(3-Phenoxybenzoyl)amino]-2-thiophenecarboxylic acid
CID 3439320
3-{[4-(2-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647300
Ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 793387
Methyl 3-(2-(4-methoxyphenyl)acetamido)thiophene-2-carboxylate
CID 897877
8-[4-(3,6-Dioxo-5-{4-[(thiophene-2-carbonyl)-amino]-benzylidene}-piperazin-2-ylidenemethyl)-phenoxy]-octanoic acid
CID 44266596
2-[(2-Fluorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylic acid
CID 1905157
Ethyl 5-(4-fluorophenyl)-3-[(2-methoxyphenyl)carbamoylamino]thiophene-2-carboxylate
CID 2103181
Methyl 3-(4-methoxybenzamido)-5-phenylthiophene-2-carboxylate
CID 2329324
8-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]octanoic acid
CID 9829598
Methyl 3-(2,6-difluorobenzamido)-5-(4-ethoxyphenyl)thiophene-2-carboxylate
CID 16012549
3-[4-[[5-[4-(4-Fluorophenyl)piperazine-1-carbonyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 145956739

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid (CID 56643015) is 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(OCCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ONIWWHWJKWWFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO4S/c23-12-8-14(24)18(15(25)9-12)20(30)29-16-10-17(34-19(16)21(31)32)11-2-4-13(5-3-11)33-7-1-6-22(26,27)28/h2-5,8-10H,1,6-7H2,(H,29,30)(H,31,32).
What are the key properties of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 503.42 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).