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

C17H22N2OS2 — CID 11067632

IUPAC3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SC(C)(C)C)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C17H22N2OS2/c1-16(2,3)22-15-13-10(8-17(4,5)9-12(13)20)14(21-15)11-6-7-18-19-11/h6-7H,8-9H2,1-5H3,(H,18,19)
InChIKeyYNMXLZWEYKEXIB-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.18
Rot. Bonds2

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

3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11067632) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11067632
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SC(C)(C)C)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C17H22N2OS2/c1-16(2,3)22-15-13-10(8-17(4,5)9-12(13)20)14(21-15)11-6-7-18-19-11/h6-7H,8-9H2,1-5H3,(H,18,19)
InChIKeyYNMXLZWEYKEXIB-UHFFFAOYSA-N
XLogP5.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11067632) is 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SC(C)(C)C)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YNMXLZWEYKEXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-16(2,3)22-15-13-10(8-17(4,5)9-12(13)20)14(21-15)11-6-7-18-19-11/h6-7H,8-9H2,1-5H3,(H,18,19).
What are the key properties of 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 334.51 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).