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

C16H20N2O2S2 — CID 10969746

IUPAC3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCCCO)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C16H20N2O2S2/c1-16(2)8-10-13(12(20)9-16)15(21-7-3-6-19)22-14(10)11-4-5-17-18-11/h4-5,19H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyRQVLKKWTJBIEOX-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.77
Rot. Bonds5

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

3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 10969746) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID10969746
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCCCO)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C16H20N2O2S2/c1-16(2)8-10-13(12(20)9-16)15(21-7-3-6-19)22-14(10)11-4-5-17-18-11/h4-5,19H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyRQVLKKWTJBIEOX-UHFFFAOYSA-N
XLogP3.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 10969746) is 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SCCCO)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is RQVLKKWTJBIEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-16(2)8-10-13(12(20)9-16)15(21-7-3-6-19)22-14(10)11-4-5-17-18-11/h4-5,19H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 336.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 10969746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).