4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid

C24H18FN3O4S — CID 67042520

IUPAC4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C24H18FN3O4S/c1-14-2-7-19(25)21(10-14)28-24(31)27-16-3-5-17(6-4-16)32-18-8-9-26-20(12-18)15-11-22(23(29)30)33-13-15/h2-13H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyCMTCPKAGQNJXKX-UHFFFAOYSA-N
MW463.49 g/mol
LogP6.39
Rot. Bonds6

About 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid

4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 67042520) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID67042520
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Name4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C24H18FN3O4S/c1-14-2-7-19(25)21(10-14)28-24(31)27-16-3-5-17(6-4-16)32-18-8-9-26-20(12-18)15-11-22(23(29)30)33-13-15/h2-13H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyCMTCPKAGQNJXKX-UHFFFAOYSA-N
XLogP6.39
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid (CID 67042520) is 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1.
What is the InChIKey of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is CMTCPKAGQNJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-14-2-7-19(25)21(10-14)28-24(31)27-16-3-5-17(6-4-16)32-18-8-9-26-20(12-18)15-11-22(23(29)30)33-13-15/h2-13H,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67042520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).