5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid

C18H11ClFN5O2S — CID 59354468

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccnc2)s1
InChIInChI=1S/C18H11ClFN5O2S/c19-12-7-10(1-2-13(12)20)23-18-22-8-11(14-3-4-15(28-14)17(26)27)16(24-18)25-6-5-21-9-25/h1-9H,(H,26,27)(H,22,23,24)
InChIKeyYPURDDXJUIVPLN-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.63
Rot. Bonds5

About 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59354468) has the molecular formula C18H11ClFN5O2S and a molecular weight of 415.84 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID59354468
Molecular FormulaC18H11ClFN5O2S
Molecular Weight415.84 g/mol
Exact Mass415.03
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccnc2)s1
InChIInChI=1S/C18H11ClFN5O2S/c19-12-7-10(1-2-13(12)20)23-18-22-8-11(14-3-4-15(28-14)17(26)27)16(24-18)25-6-5-21-9-25/h1-9H,(H,26,27)(H,22,23,24)
InChIKeyYPURDDXJUIVPLN-UHFFFAOYSA-N
XLogP4.63
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59354468) is 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccnc2)s1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is YPURDDXJUIVPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN5O2S/c19-12-7-10(1-2-13(12)20)23-18-22-8-11(14-3-4-15(28-14)17(26)27)16(24-18)25-6-5-21-9-25/h1-9H,(H,26,27)(H,22,23,24).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 415.84 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59354468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).