triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate

C34H32FNO8S — CID 132529419

IUPACtriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-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)C1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C34H32FNO8S/c1-5-42-31(37)28-29(26-19-17-25(18-20-26)16-15-24-11-9-8-10-12-24)34(32(38)43-6-2,33(39)44-7-3)36(30(28)35)45(40,41)27-21-13-23(4)14-22-27/h8-14,17-22,29H,5-7H2,1-4H3
InChIKeyDNEFRRHSZJXORC-UHFFFAOYSA-N
MW633.69 g/mol
LogP4.79
Rot. Bonds9

About triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529419) has the molecular formula C34H32FNO8S and a molecular weight of 633.69 g/mol. Its IUPAC name is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID132529419
Molecular FormulaC34H32FNO8S
Molecular Weight633.69 g/mol
Exact Mass633.18
IUPAC Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-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)C1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C34H32FNO8S/c1-5-42-31(37)28-29(26-19-17-25(18-20-26)16-15-24-11-9-8-10-12-24)34(32(38)43-6-2,33(39)44-7-3)36(30(28)35)45(40,41)27-21-13-23(4)14-22-27/h8-14,17-22,29H,5-7H2,1-4H3
InChIKeyDNEFRRHSZJXORC-UHFFFAOYSA-N
XLogP4.79
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.69
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
diethyl (3R)-4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134954871
triethyl 3-(4-chlorophenyl)-5-fluoro-1-tosyl-1H-pyrrole-2,2,4(3H)-tricarboxylate
CID 139187022
triethyl 3-(4-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529412
triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529413
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
diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 132529424
triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434075
5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174786325
triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529415
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-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate (CID 132529419) is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-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)C1c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is DNEFRRHSZJXORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FNO8S/c1-5-42-31(37)28-29(26-19-17-25(18-20-26)16-15-24-11-9-8-10-12-24)34(32(38)43-6-2,33(39)44-7-3)36(30(28)35)45(40,41)27-21-13-23(4)14-22-27/h8-14,17-22,29H,5-7H2,1-4H3.
What are the key properties of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 633.69 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).