4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one

C17H23N3O5S — CID 58308327

IUPAC4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c[nH]n(C)c2=O)c1OC
InChIInChI=1S/C17H23N3O5S/c1-6-26(23,7-2)19-14-13(24-4)9-8-11(16(14)25-5)15(21)12-10-18-20(3)17(12)22/h8-10,18H,6-7H2,1-5H3
InChIKeyGGWATZCFKWIGGD-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.10
Rot. Bonds7

About 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308327) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308327
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c[nH]n(C)c2=O)c1OC
InChIInChI=1S/C17H23N3O5S/c1-6-26(23,7-2)19-14-13(24-4)9-8-11(16(14)25-5)15(21)12-10-18-20(3)17(12)22/h8-10,18H,6-7H2,1-5H3
InChIKeyGGWATZCFKWIGGD-UHFFFAOYSA-N
XLogP2.10
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308327) is 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one is CCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c[nH]n(C)c2=O)c1OC.
What is the InChIKey of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is GGWATZCFKWIGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-6-26(23,7-2)19-14-13(24-4)9-8-11(16(14)25-5)15(21)12-10-18-20(3)17(12)22/h8-10,18H,6-7H2,1-5H3.
What are the key properties of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 381.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).