triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate

C24H26FNO8S2 — CID 132529421

IUPACtriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C24H26FNO8S2/c1-5-32-21(27)18-19(17-9-8-14-35-17)24(22(28)33-6-2,23(29)34-7-3)26(20(18)25)36(30,31)16-12-10-15(4)11-13-16/h8-14,19H,5-7H2,1-4H3
InChIKeyOPRMIBFJIJACJC-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.45
Rot. Bonds9

About triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529421) has the molecular formula C24H26FNO8S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID132529421
Molecular FormulaC24H26FNO8S2
Molecular Weight539.60 g/mol
Exact Mass539.11
IUPAC Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C24H26FNO8S2/c1-5-32-21(27)18-19(17-9-8-14-35-17)24(22(28)33-6-2,23(29)34-7-3)26(20(18)25)36(30,31)16-12-10-15(4)11-13-16/h8-14,19H,5-7H2,1-4H3
InChIKeyOPRMIBFJIJACJC-UHFFFAOYSA-N
XLogP3.45
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529422
5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174786291
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529416

Frequently Asked Questions

What is the IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate (CID 132529421) is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1cccs1.
What is the InChIKey of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is OPRMIBFJIJACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO8S2/c1-5-32-21(27)18-19(17-9-8-14-35-17)24(22(28)33-6-2,23(29)34-7-3)26(20(18)25)36(30,31)16-12-10-15(4)11-13-16/h8-14,19H,5-7H2,1-4H3.
What are the key properties of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 539.60 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).