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

C17H16N2OS3 — CID 11089706

IUPAC6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Sc3cccs3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C17H16N2OS3/c1-17(2)8-10-14(12(20)9-17)16(22-13-4-3-7-21-13)23-15(10)11-5-6-18-19-11/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyVQAWSSJLGHVFHE-UHFFFAOYSA-N
MW360.53 g/mol
LogP5.51
Rot. Bonds3

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

6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11089706) has the molecular formula C17H16N2OS3 and a molecular weight of 360.53 g/mol. Its IUPAC name is 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11089706
Molecular FormulaC17H16N2OS3
Molecular Weight360.53 g/mol
Exact Mass360.04
IUPAC Name6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Sc3cccs3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C17H16N2OS3/c1-17(2)8-10-14(12(20)9-17)16(22-13-4-3-7-21-13)23-15(10)11-5-6-18-19-11/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyVQAWSSJLGHVFHE-UHFFFAOYSA-N
XLogP5.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-dimethyl-3-(methylthio)-1-(1H-pyrazol-3-yl)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 2820108
3-(3-Hydroxy-propylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 10969746
3-Ethyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11000261
3-Isopropylamino-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11001172
6,6-Dimethyl-3-propylsulfanyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11001755
3-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11045912
3-(2-Hydroxy-ethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11056377
3-tert-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11067632
6,6-Dimethyl-1-(1H-pyrazol-3-yl)-3-(thiazol-2-ylsulfanyl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11089743
3-Isopropylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11099263
3-Ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11120348
6,6-Dimethyl-3-methylamino-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11832636

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 11089706) is 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(Sc3cccs3)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is VQAWSSJLGHVFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS3/c1-17(2)8-10-14(12(20)9-17)16(22-13-4-3-7-21-13)23-15(10)11-5-6-18-19-11/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 360.53 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11089706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).