4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid

C24H20FN3O4S — CID 123456277

IUPAC4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(C4=CSC(C(=O)O)C4)c3)cc2)c1
InChIInChI=1S/C24H20FN3O4S/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/h2-10,12-13,22H,11H2,1H3,(H,29,30)(H2,27,28,31)
InChIKeyNHCBUWVUDARMPD-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.90
Rot. Bonds6

About 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid

4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid (PubChem CID 123456277) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid
PubChem CID123456277
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(C4=CSC(C(=O)O)C4)c3)cc2)c1
InChIInChI=1S/C24H20FN3O4S/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/h2-10,12-13,22H,11H2,1H3,(H,29,30)(H2,27,28,31)
InChIKeyNHCBUWVUDARMPD-UHFFFAOYSA-N
XLogP5.90
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.90
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]-2,3-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid (CID 123456277) is 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(C4=CSC(C(=O)O)C4)c3)cc2)c1.
What is the InChIKey of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid?
The InChIKey is NHCBUWVUDARMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/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/h2-10,12-13,22H,11H2,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid?
4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 5.90, 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]-2,3-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 123456277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).