1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

C14H15BrN2OS2 — CID 162295045

IUPAC1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C2=C(Br)CN=N2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H15BrN2OS2/c1-14(2)4-7-10(9(18)5-14)13(19-3)20-12(7)11-8(15)6-16-17-11/h4-6H2,1-3H3
InChIKeyNAKMXPUBEDRJFP-UHFFFAOYSA-N
MW371.33 g/mol
LogP5.15
Rot. Bonds2

About 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 162295045) has the molecular formula C14H15BrN2OS2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID162295045
Molecular FormulaC14H15BrN2OS2
Molecular Weight371.33 g/mol
Exact Mass369.98
IUPAC Name1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C2=C(Br)CN=N2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H15BrN2OS2/c1-14(2)4-7-10(9(18)5-14)13(19-3)20-12(7)11-8(15)6-16-17-11/h4-6H2,1-3H3
InChIKeyNAKMXPUBEDRJFP-UHFFFAOYSA-N
XLogP5.15
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.33
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one with MolForge

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Related Compounds

1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 23551631
1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2778752
6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184517
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133
6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184555
cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820170
1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 22120941
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride
CID 51002244
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
CID 22265997
3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 10423495
S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate
CID 57259029

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 162295045) is 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C2=C(Br)CN=N2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is NAKMXPUBEDRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS2/c1-14(2)4-7-10(9(18)5-14)13(19-3)20-12(7)11-8(15)6-16-17-11/h4-6H2,1-3H3.
What are the key properties of 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 371.33 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3H-pyrazol-5-yl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 162295045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).