methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H17FN2O4S — CID 168564643

IUPACmethyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)c(C)cc2S)C(=O)N(CCO)C1
InChIInChI=1S/C15H17FN2O4S/c1-8-5-12(23)11(6-10(8)16)17-13-9(15(21)22-2)7-18(3-4-19)14(13)20/h5-6,17,19,23H,3-4,7H2,1-2H3
InChIKeyUXVOWOZVXCJEEF-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.10
Rot. Bonds5

About methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564643) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564643
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)c(C)cc2S)C(=O)N(CCO)C1
InChIInChI=1S/C15H17FN2O4S/c1-8-5-12(23)11(6-10(8)16)17-13-9(15(21)22-2)7-18(3-4-19)14(13)20/h5-6,17,19,23H,3-4,7H2,1-2H3
InChIKeyUXVOWOZVXCJEEF-UHFFFAOYSA-N
XLogP1.10
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565328
methyl 4-(5-ethoxycarbonyl-2-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562664
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565234
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564643) is methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(F)c(C)cc2S)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UXVOWOZVXCJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-8-5-12(23)11(6-10(8)16)17-13-9(15(21)22-2)7-18(3-4-19)14(13)20/h5-6,17,19,23H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).