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

C16H20N2OS2 — CID 11099263

IUPAC6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)Sc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H20N2OS2/c1-9(2)20-15-13-10(7-16(3,4)8-12(13)19)14(21-15)11-5-6-17-18-11/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyCNFLHWVYIFARIM-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.79
Rot. Bonds3

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

6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11099263) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11099263
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)Sc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H20N2OS2/c1-9(2)20-15-13-10(7-16(3,4)8-12(13)19)14(21-15)11-5-6-17-18-11/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyCNFLHWVYIFARIM-UHFFFAOYSA-N
XLogP4.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11099263) is 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC(C)Sc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is CNFLHWVYIFARIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-9(2)20-15-13-10(7-16(3,4)8-12(13)19)14(21-15)11-5-6-17-18-11/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 320.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11099263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).