methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate

C21H21NO4S — CID 88792652

IUPACmethyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
SMILESCOC(=O)Cc1cc2c(c(SC(=O)N(C)C)c1)C(=O)c1ccccc1CC2
InChIInChI=1S/C21H21NO4S/c1-22(2)21(25)27-17-11-13(12-18(23)26-3)10-15-9-8-14-6-4-5-7-16(14)20(24)19(15)17/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyZCZJLWPTEFHKCW-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.51
Rot. Bonds3

About methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate

methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate (PubChem CID 88792652) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
PubChem CID88792652
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
SMILESCOC(=O)Cc1cc2c(c(SC(=O)N(C)C)c1)C(=O)c1ccccc1CC2
InChIInChI=1S/C21H21NO4S/c1-22(2)21(25)27-17-11-13(12-18(23)26-3)10-15-9-8-14-6-4-5-7-16(14)20(24)19(15)17/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyZCZJLWPTEFHKCW-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
The IUPAC name of methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate (CID 88792652) is methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate.
What is the SMILES notation for methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
The canonical SMILES for methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate is COC(=O)Cc1cc2c(c(SC(=O)N(C)C)c1)C(=O)c1ccccc1CC2.
What is the InChIKey of methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
The InChIKey is ZCZJLWPTEFHKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-22(2)21(25)27-17-11-13(12-18(23)26-3)10-15-9-8-14-6-4-5-7-16(14)20(24)19(15)17/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate is sourced from PubChem (CID 88792652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).