1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea

C21H16FN3OS — CID 141287482

IUPAC1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4ccsc34)cc2)c1
InChIInChI=1S/C21H16FN3OS/c1-13-2-7-17(22)19(12-13)25-21(26)24-15-5-3-14(4-6-15)16-8-10-23-18-9-11-27-20(16)18/h2-12H,1H3,(H2,24,25,26)
InChIKeyPBYAOKIIJVJRIW-UHFFFAOYSA-N
MW377.44 g/mol
LogP6.05
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea

1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea (PubChem CID 141287482) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea
PubChem CID141287482
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4ccsc34)cc2)c1
InChIInChI=1S/C21H16FN3OS/c1-13-2-7-17(22)19(12-13)25-21(26)24-15-5-3-14(4-6-15)16-8-10-23-18-9-11-27-20(16)18/h2-12H,1H3,(H2,24,25,26)
InChIKeyPBYAOKIIJVJRIW-UHFFFAOYSA-N
XLogP6.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea (CID 141287482) is 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4ccsc34)cc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea?
The InChIKey is PBYAOKIIJVJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c1-13-2-7-17(22)19(12-13)25-21(26)24-15-5-3-14(4-6-15)16-8-10-23-18-9-11-27-20(16)18/h2-12H,1H3,(H2,24,25,26).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea?
1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea has a molecular weight of 377.44 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-(4-thieno[3,2-b]pyridin-7-ylphenyl)urea is sourced from PubChem (CID 141287482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).