O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate

C24H28N2O3S2 — CID 139859818

IUPACO-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
SMILESCCSC(=S)OC1=C(c2c(C)cc(C)cc2C)C(=O)N(OCc2cccnc2)C1(C)C
InChIInChI=1S/C24H28N2O3S2/c1-7-31-23(30)29-21-20(19-16(3)11-15(2)12-17(19)4)22(27)26(24(21,5)6)28-14-18-9-8-10-25-13-18/h8-13H,7,14H2,1-6H3
InChIKeySYPQCPSLDZMBHV-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.53
Rot. Bonds6

About O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate

O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate (PubChem CID 139859818) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
PubChem CID139859818
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC NameO-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
SMILESCCSC(=S)OC1=C(c2c(C)cc(C)cc2C)C(=O)N(OCc2cccnc2)C1(C)C
InChIInChI=1S/C24H28N2O3S2/c1-7-31-23(30)29-21-20(19-16(3)11-15(2)12-17(19)4)22(27)26(24(21,5)6)28-14-18-9-8-10-25-13-18/h8-13H,7,14H2,1-6H3
InChIKeySYPQCPSLDZMBHV-UHFFFAOYSA-N
XLogP5.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859978
2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)acetamide
CID 110697139
4-(pyridin-3-ylmethoxy)benzene-1,3-diamine
CID 89082993
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
3-(pyrrolidin-1-yloxymethyl)pyridine
CID 70124780
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
3-[(4-ethyl-2-methylphenoxy)methyl]pyridine
CID 176960080
3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 16770145
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
ethyl [8-methoxy-2-oxo-1-propan-2-yloxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58428159
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
3-[(2,4,6-trimethylphenyl)methoxy]pyridine
CID 112558779

Frequently Asked Questions

What is the IUPAC name of O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate?
The IUPAC name of O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate (CID 139859818) is O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate.
What is the SMILES notation for O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate?
The canonical SMILES for O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate is CCSC(=S)OC1=C(c2c(C)cc(C)cc2C)C(=O)N(OCc2cccnc2)C1(C)C.
What is the InChIKey of O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate?
The InChIKey is SYPQCPSLDZMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-7-31-23(30)29-21-20(19-16(3)11-15(2)12-17(19)4)22(27)26(24(21,5)6)28-14-18-9-8-10-25-13-18/h8-13H,7,14H2,1-6H3.
What are the key properties of O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate?
O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate has a molecular weight of 456.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate is sourced from PubChem (CID 139859818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).