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

C16H21N3OS — CID 11001172

IUPAC6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)Nc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21N3OS/c1-9(2)18-15-13-10(7-16(3,4)8-12(13)20)14(21-15)11-5-6-17-19-11/h5-6,9,18H,7-8H2,1-4H3,(H,17,19)
InChIKeyRDMWWTOMSYTLOT-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.11
Rot. Bonds3

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

6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11001172) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11001172
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)Nc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21N3OS/c1-9(2)18-15-13-10(7-16(3,4)8-12(13)20)14(21-15)11-5-6-17-19-11/h5-6,9,18H,7-8H2,1-4H3,(H,17,19)
InChIKeyRDMWWTOMSYTLOT-UHFFFAOYSA-N
XLogP4.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(2-Hydroxy-ethylamino)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 10968759
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
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-(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
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-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11001172) is 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC(C)Nc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is RDMWWTOMSYTLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-9(2)18-15-13-10(7-16(3,4)8-12(13)20)14(21-15)11-5-6-17-19-11/h5-6,9,18H,7-8H2,1-4H3,(H,17,19).
What are the key properties of 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 303.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(propan-2-ylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).