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

C16H20N2OS2 — CID 11001755

IUPAC6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H20N2OS2/c1-4-7-20-15-13-10(8-16(2,3)9-12(13)19)14(21-15)11-5-6-17-18-11/h5-6H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyRBWPBJRIJOEHCN-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.80
Rot. Bonds4

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

6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11001755) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11001755
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H20N2OS2/c1-4-7-20-15-13-10(8-16(2,3)9-12(13)19)14(21-15)11-5-6-17-18-11/h5-6H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyRBWPBJRIJOEHCN-UHFFFAOYSA-N
XLogP4.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11001755) is 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CCCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is RBWPBJRIJOEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-4-7-20-15-13-10(8-16(2,3)9-12(13)19)14(21-15)11-5-6-17-18-11/h5-6H,4,7-9H2,1-3H3,(H,17,18).
What are the key properties of 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 320.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11001755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).