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

C15H15ClN2O4S — CID 58205989

IUPAC4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc3c(c2Cl)C(C)(C)CS3(=O)=O)c1=O
InChIInChI=1S/C15H15ClN2O4S/c1-15(2)7-23(21,22)10-5-4-8(12(16)11(10)15)13(19)9-6-17-18(3)14(9)20/h4-6,17H,7H2,1-3H3
InChIKeySFIWZXGPQCGASH-UHFFFAOYSA-N
MW354.82 g/mol
LogP1.66
Rot. Bonds2

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

4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 58205989) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
PubChem CID58205989
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc3c(c2Cl)C(C)(C)CS3(=O)=O)c1=O
InChIInChI=1S/C15H15ClN2O4S/c1-15(2)7-23(21,22)10-5-4-8(12(16)11(10)15)13(19)9-6-17-18(3)14(9)20/h4-6,17H,7H2,1-3H3
InChIKeySFIWZXGPQCGASH-UHFFFAOYSA-N
XLogP1.66
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one (CID 58205989) is 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc3c(c2Cl)C(C)(C)CS3(=O)=O)c1=O.
What is the InChIKey of 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is SFIWZXGPQCGASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-15(2)7-23(21,22)10-5-4-8(12(16)11(10)15)13(19)9-6-17-18(3)14(9)20/h4-6,17H,7H2,1-3H3.
What are the key properties of 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one?
4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 354.82 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).