2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one

C16H18N2O4S — CID 11221321

IUPAC2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc2c1C(C)(C)CS2(=O)=O
InChIInChI=1S/C16H18N2O4S/c1-9-10(14(19)11-7-17-18(4)15(11)20)5-6-12-13(9)16(2,3)8-23(12,21)22/h5-7,17H,8H2,1-4H3
InChIKeyKRWPRFGOKKFZHZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.32
Rot. Bonds2

About 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one

2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one (PubChem CID 11221321) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one
PubChem CID11221321
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc2c1C(C)(C)CS2(=O)=O
InChIInChI=1S/C16H18N2O4S/c1-9-10(14(19)11-7-17-18(4)15(11)20)5-6-12-13(9)16(2,3)8-23(12,21)22/h5-7,17H,8H2,1-4H3
InChIKeyKRWPRFGOKKFZHZ-UHFFFAOYSA-N
XLogP1.32
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Topramezone
CID 11302979
4-[3-(2,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 44145928
2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
CID 14254468
4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-2-methyl-1H-pyrazol-3-one
CID 14300667
2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 15477812
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrazol-3-one
CID 15538312
2-ethyl-4-[3-(4-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183175
2-ethyl-4-[3-(2-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183204
4-[3,3-bis(fluoromethyl)-5-methyl-1,1,4-trioxo-2H-thiochromene-6-carbonyl]-2-ethyl-1H-pyrazol-3-one
CID 22118378
2-ethyl-4-(8-fluoro-5-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118414
2-ethyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 25022362
2-methyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 57611722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one (CID 11221321) is 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc2c1C(C)(C)CS2(=O)=O.
What is the InChIKey of 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one?
The InChIKey is KRWPRFGOKKFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9-10(14(19)11-7-17-18(4)15(11)20)5-6-12-13(9)16(2,3)8-23(12,21)22/h5-7,17H,8H2,1-4H3.
What are the key properties of 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one?
2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one has a molecular weight of 334.40 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 11221321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).