2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate

C48H41N3O6S6 — CID 89282950

IUPAC2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate
SMILESCCC(COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1)(COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1)COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1
InChIInChI=1S/C48H41N3O6S6/c1-2-48(30-55-42(52)36-18-12-33(13-19-36)27-61-45(58)39-9-3-6-24-49-39,31-56-43(53)37-20-14-34(15-21-37)28-62-46(59)40-10-4-7-25-50-40)32-57-44(54)38-22-16-35(17-23-38)29-63-47(60)41-11-5-8-26-51-41/h3-26H,2,27-32H2,1H3
InChIKeyRRLCATRBLLREBS-UHFFFAOYSA-N
MW948.27 g/mol
LogP10.97
Rot. Bonds19

About 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate

2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate (PubChem CID 89282950) has the molecular formula C48H41N3O6S6 and a molecular weight of 948.27 g/mol. Its IUPAC name is 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate
PubChem CID89282950
Molecular FormulaC48H41N3O6S6
Molecular Weight948.27 g/mol
Exact Mass947.13
IUPAC Name2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate
SMILESCCC(COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1)(COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1)COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1
InChIInChI=1S/C48H41N3O6S6/c1-2-48(30-55-42(52)36-18-12-33(13-19-36)27-61-45(58)39-9-3-6-24-49-39,31-56-43(53)37-20-14-34(15-21-37)28-62-46(59)40-10-4-7-25-50-40)32-57-44(54)38-22-16-35(17-23-38)29-63-47(60)41-11-5-8-26-51-41/h3-26H,2,27-32H2,1H3
InChIKeyRRLCATRBLLREBS-UHFFFAOYSA-N
XLogP10.97
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.27
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
The IUPAC name of 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate (CID 89282950) is 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate.
What is the SMILES notation for 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
The canonical SMILES for 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate is CCC(COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1)(COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1)COC(=O)c1ccc(CSC(=S)c2ccccn2)cc1.
What is the InChIKey of 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
The InChIKey is RRLCATRBLLREBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3O6S6/c1-2-48(30-55-42(52)36-18-12-33(13-19-36)27-61-45(58)39-9-3-6-24-49-39,31-56-43(53)37-20-14-34(15-21-37)28-62-46(59)40-10-4-7-25-50-40)32-57-44(54)38-22-16-35(17-23-38)29-63-47(60)41-11-5-8-26-51-41/h3-26H,2,27-32H2,1H3.
What are the key properties of 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate has a molecular weight of 948.27 g/mol, XLogP of 10.97, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 89282950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).