methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate

C26H21ClFN3O4S — CID 134522045

IUPACmethyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)C1
InChIInChI=1S/C26H21ClFN3O4S/c1-35-25(33)26(12-13-36(34)15-26)29-24(32)16-6-11-20-22(14-16)31(18-9-7-17(28)8-10-18)30-23(20)19-4-2-3-5-21(19)27/h2-11,14H,12-13,15H2,1H3,(H,29,32)
InChIKeyORAMFNJRMGEDDE-UHFFFAOYSA-N
MW525.99 g/mol
LogP4.28
Rot. Bonds5

About methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate

methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate (PubChem CID 134522045) has the molecular formula C26H21ClFN3O4S and a molecular weight of 525.99 g/mol. Its IUPAC name is methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate
PubChem CID134522045
Molecular FormulaC26H21ClFN3O4S
Molecular Weight525.99 g/mol
Exact Mass525.09
IUPAC Namemethyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)C1
InChIInChI=1S/C26H21ClFN3O4S/c1-35-25(33)26(12-13-36(34)15-26)29-24(32)16-6-11-20-22(14-16)31(18-9-7-17(28)8-10-18)30-23(20)19-4-2-3-5-21(19)27/h2-11,14H,12-13,15H2,1H3,(H,29,32)
InChIKeyORAMFNJRMGEDDE-UHFFFAOYSA-N
XLogP4.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate?
The IUPAC name of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate (CID 134522045) is methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate is COC(=O)C1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)C1.
What is the InChIKey of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate?
The InChIKey is ORAMFNJRMGEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4S/c1-35-25(33)26(12-13-36(34)15-26)29-24(32)16-6-11-20-22(14-16)31(18-9-7-17(28)8-10-18)30-23(20)19-4-2-3-5-21(19)27/h2-11,14H,12-13,15H2,1H3,(H,29,32).
What are the key properties of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate?
methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate has a molecular weight of 525.99 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1-oxothiolane-3-carboxylate is sourced from PubChem (CID 134522045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).