lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate

C25H16F3LiN2O4S2 — CID 162374764

IUPAClithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate
SMILESO=C([O-])c1cccc(C#CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccs2)c1-n1cccc1.[Li+]
InChIInChI=1S/C25H17F3N2O4S2.Li/c26-25(27,28)20-10-8-18(9-11-20)17-30(36(33,34)22-7-4-16-35-22)15-12-19-5-3-6-21(24(31)32)23(19)29-13-1-2-14-29;/h1-11,13-14,16H,17H2,(H,31,32);/q;+1/p-1
InChIKeyYVJLORVXZUZSSH-UHFFFAOYSA-M
MW536.48 g/mol
LogP1.13
Rot. Bonds6

About lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate

lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate (PubChem CID 162374764) has the molecular formula C25H16F3LiN2O4S2 and a molecular weight of 536.48 g/mol. Its IUPAC name is lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate.

Molecular Properties

Compound Namelithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate
PubChem CID162374764
Molecular FormulaC25H16F3LiN2O4S2
Molecular Weight536.48 g/mol
Exact Mass536.07
IUPAC Namelithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate
SMILESO=C([O-])c1cccc(C#CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccs2)c1-n1cccc1.[Li+]
InChIInChI=1S/C25H17F3N2O4S2.Li/c26-25(27,28)20-10-8-18(9-11-20)17-30(36(33,34)22-7-4-16-35-22)15-12-19-5-3-6-21(24(31)32)23(19)29-13-1-2-14-29;/h1-11,13-14,16H,17H2,(H,31,32);/q;+1/p-1
InChIKeyYVJLORVXZUZSSH-UHFFFAOYSA-M
XLogP1.13
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate?
The IUPAC name of lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate (CID 162374764) is lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate.
What is the SMILES notation for lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate?
The canonical SMILES for lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate is O=C([O-])c1cccc(C#CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccs2)c1-n1cccc1.[Li+].
What is the InChIKey of lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate?
The InChIKey is YVJLORVXZUZSSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17F3N2O4S2.Li/c26-25(27,28)20-10-8-18(9-11-20)17-30(36(33,34)22-7-4-16-35-22)15-12-19-5-3-6-21(24(31)32)23(19)29-13-1-2-14-29;/h1-11,13-14,16H,17H2,(H,31,32);/q;+1/p-1.
What are the key properties of lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate?
lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate has a molecular weight of 536.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate is sourced from PubChem (CID 162374764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).