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

C16H15N3OS3 — CID 11089743

IUPAC6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Sc3nccs3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C16H15N3OS3/c1-16(2)7-9-12(11(20)8-16)14(23-15-17-5-6-21-15)22-13(9)10-3-4-18-19-10/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyLBVOFGFYNPOQHT-UHFFFAOYSA-N
MW361.52 g/mol
LogP4.90
Rot. Bonds3

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

6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11089743) has the molecular formula C16H15N3OS3 and a molecular weight of 361.52 g/mol. Its IUPAC name is 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11089743
Molecular FormulaC16H15N3OS3
Molecular Weight361.52 g/mol
Exact Mass361.04
IUPAC Name6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Sc3nccs3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C16H15N3OS3/c1-16(2)7-9-12(11(20)8-16)14(23-15-17-5-6-21-15)22-13(9)10-3-4-18-19-10/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyLBVOFGFYNPOQHT-UHFFFAOYSA-N
XLogP4.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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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
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-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-(thiophen-2-ylsulfanyl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11089706
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
3-(cyclopentylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-2-benzothiophen-4(5H)-one
CID 21184460
3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184514
6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184532
6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184562
3-(cyclopropylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 60197321

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one (CID 11089743) is 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(Sc3nccs3)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is LBVOFGFYNPOQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS3/c1-16(2)7-9-12(11(20)8-16)14(23-15-17-5-6-21-15)22-13(9)10-3-4-18-19-10/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 361.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-ylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11089743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).