6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one

C33H30N2OS2 — CID 21184555

IUPAC6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C33H30N2OS2/c1-32(2)19-27-29(28(36)20-32)31(37-3)38-30(27)23-21-34-35(22-23)33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21-22H,19-20H2,1-3H3
InChIKeyYRDWPUFOSXQMSF-UHFFFAOYSA-N
MW534.75 g/mol
LogP8.33
Rot. Bonds6

About 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one

6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184555) has the molecular formula C33H30N2OS2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184555
Molecular FormulaC33H30N2OS2
Molecular Weight534.75 g/mol
Exact Mass534.18
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C33H30N2OS2/c1-32(2)19-27-29(28(36)20-32)31(37-3)38-30(27)23-21-34-35(22-23)33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21-22H,19-20H2,1-3H3
InChIKeyYRDWPUFOSXQMSF-UHFFFAOYSA-N
XLogP8.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184555) is 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YRDWPUFOSXQMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2OS2/c1-32(2)19-27-29(28(36)20-32)31(37-3)38-30(27)23-21-34-35(22-23)33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21-22H,19-20H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 534.75 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).