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

C15H18N2OS2 — CID 11120348

IUPAC3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2OS2/c1-4-19-14-12-9(7-15(2,3)8-11(12)18)13(20-14)10-5-6-16-17-10/h5-6H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyZQLRNXSQXQGVBK-UHFFFAOYSA-N
MW306.46 g/mol
LogP4.41
Rot. Bonds3

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

3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11120348) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11120348
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2OS2/c1-4-19-14-12-9(7-15(2,3)8-11(12)18)13(20-14)10-5-6-16-17-10/h5-6H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyZQLRNXSQXQGVBK-UHFFFAOYSA-N
XLogP4.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11120348) is 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is ZQLRNXSQXQGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-4-19-14-12-9(7-15(2,3)8-11(12)18)13(20-14)10-5-6-16-17-10/h5-6H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 306.46 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).