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

C15H18N2OS — CID 11000261

IUPAC3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2OS/c1-4-12-13-9(7-15(2,3)8-11(13)18)14(19-12)10-5-6-16-17-10/h5-6H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyNSVRIDBPWFCPNQ-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.86
Rot. Bonds2

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

3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11000261) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11000261
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2OS/c1-4-12-13-9(7-15(2,3)8-11(13)18)14(19-12)10-5-6-16-17-10/h5-6H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyNSVRIDBPWFCPNQ-UHFFFAOYSA-N
XLogP3.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11000261) is 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CCc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is NSVRIDBPWFCPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-4-12-13-9(7-15(2,3)8-11(13)18)14(19-12)10-5-6-16-17-10/h5-6H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 274.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).