2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide

C23H19FN6O4S2 — CID 59145729

IUPAC2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(F)c(Nc3ncc(C(N)=O)c(Nc4ccccc4S(N)(=O)=O)n3)c2)s1
InChIInChI=1S/C23H19FN6O4S2/c1-12(31)18-8-9-19(35-18)13-6-7-15(24)17(10-13)29-23-27-11-14(21(25)32)22(30-23)28-16-4-2-3-5-20(16)36(26,33)34/h2-11H,1H3,(H2,25,32)(H2,26,33,34)(H2,27,28,29,30)
InChIKeyFFTASEOBCFDJMJ-UHFFFAOYSA-N
MW526.58 g/mol
LogP3.78
Rot. Bonds8

About 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide

2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide (PubChem CID 59145729) has the molecular formula C23H19FN6O4S2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
PubChem CID59145729
Molecular FormulaC23H19FN6O4S2
Molecular Weight526.58 g/mol
Exact Mass526.09
IUPAC Name2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(F)c(Nc3ncc(C(N)=O)c(Nc4ccccc4S(N)(=O)=O)n3)c2)s1
InChIInChI=1S/C23H19FN6O4S2/c1-12(31)18-8-9-19(35-18)13-6-7-15(24)17(10-13)29-23-27-11-14(21(25)32)22(30-23)28-16-4-2-3-5-20(16)36(26,33)34/h2-11H,1H3,(H2,25,32)(H2,26,33,34)(H2,27,28,29,30)
InChIKeyFFTASEOBCFDJMJ-UHFFFAOYSA-N
XLogP3.78
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide (CID 59145729) is 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide is CC(=O)c1ccc(-c2ccc(F)c(Nc3ncc(C(N)=O)c(Nc4ccccc4S(N)(=O)=O)n3)c2)s1.
What is the InChIKey of 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
The InChIKey is FFTASEOBCFDJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4S2/c1-12(31)18-8-9-19(35-18)13-6-7-15(24)17(10-13)29-23-27-11-14(21(25)32)22(30-23)28-16-4-2-3-5-20(16)36(26,33)34/h2-11H,1H3,(H2,25,32)(H2,26,33,34)(H2,27,28,29,30).
What are the key properties of 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-acetylthiophen-2-yl)-2-fluoroanilino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59145729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).