3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid

C19H11F4NO4S — CID 11524688

IUPAC3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1F
InChIInChI=1S/C19H11F4NO4S/c1-28-10-5-3-2-4-8(10)11-12(20)14(22)16(15(23)13(11)21)24-18(25)9-6-7-29-17(9)19(26)27/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeySLAAWWZPXRJKGO-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.93
Rot. Bonds5

About 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid

3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 11524688) has the molecular formula C19H11F4NO4S and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID11524688
Molecular FormulaC19H11F4NO4S
Molecular Weight425.36 g/mol
Exact Mass425.03
IUPAC Name3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1F
InChIInChI=1S/C19H11F4NO4S/c1-28-10-5-3-2-4-8(10)11-12(20)14(22)16(15(23)13(11)21)24-18(25)9-6-7-29-17(9)19(26)27/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeySLAAWWZPXRJKGO-UHFFFAOYSA-N
XLogP4.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid (CID 11524688) is 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid is COc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1F.
What is the InChIKey of 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is SLAAWWZPXRJKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4NO4S/c1-28-10-5-3-2-4-8(10)11-12(20)14(22)16(15(23)13(11)21)24-18(25)9-6-7-29-17(9)19(26)27/h2-7H,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 425.36 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11524688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).