3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid

C20H14FNO6S — CID 23647305

IUPAC3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)c3c(C(=O)O)csc3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)16-13(19(24)25)9-29-17(16)20(26)27/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYJIUAZRLJLQKOQ-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.21
Rot. Bonds6

About 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid

3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid (PubChem CID 23647305) has the molecular formula C20H14FNO6S and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid
PubChem CID23647305
Molecular FormulaC20H14FNO6S
Molecular Weight415.40 g/mol
Exact Mass415.05
IUPAC Name3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)c3c(C(=O)O)csc3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)16-13(19(24)25)9-29-17(16)20(26)27/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYJIUAZRLJLQKOQ-UHFFFAOYSA-N
XLogP4.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid?
The IUPAC name of 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid (CID 23647305) is 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid?
The canonical SMILES for 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid is COc1cccc(-c2ccc(NC(=O)c3c(C(=O)O)csc3C(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid?
The InChIKey is YJIUAZRLJLQKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)16-13(19(24)25)9-29-17(16)20(26)27/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid?
3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid has a molecular weight of 415.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,4-dicarboxylic acid is sourced from PubChem (CID 23647305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).