methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate

C16H14FN5O4S2 — CID 25123992

IUPACmethyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIInChI=1S/C16H14FN5O4S2/c1-26-15(23)12-5-6-13(27-12)21-14-11(17)8-19-16(22-14)20-9-3-2-4-10(7-9)28(18,24)25/h2-8H,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChIKeyVAWRULOLYNMUKJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.60
Rot. Bonds6

About methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 25123992) has the molecular formula C16H14FN5O4S2 and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID25123992
Molecular FormulaC16H14FN5O4S2
Molecular Weight423.45 g/mol
Exact Mass423.05
IUPAC Namemethyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIInChI=1S/C16H14FN5O4S2/c1-26-15(23)12-5-6-13(27-12)21-14-11(17)8-19-16(22-14)20-9-3-2-4-10(7-9)28(18,24)25/h2-8H,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChIKeyVAWRULOLYNMUKJ-UHFFFAOYSA-N
XLogP2.60
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127639
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 25123992) is methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1.
What is the InChIKey of methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is VAWRULOLYNMUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O4S2/c1-26-15(23)12-5-6-13(27-12)21-14-11(17)8-19-16(22-14)20-9-3-2-4-10(7-9)28(18,24)25/h2-8H,1H3,(H2,18,24,25)(H2,19,20,21,22).
What are the key properties of methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 25123992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).