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

C14H17N3OS — CID 11832636

IUPAC6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCNc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H17N3OS/c1-14(2)6-8-11(10(18)7-14)13(15-3)19-12(8)9-4-5-16-17-9/h4-5,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyYHCKJZYWWXOGGQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.34
Rot. Bonds2

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

6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11832636) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11832636
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCNc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H17N3OS/c1-14(2)6-8-11(10(18)7-14)13(15-3)19-12(8)9-4-5-16-17-9/h4-5,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyYHCKJZYWWXOGGQ-UHFFFAOYSA-N
XLogP3.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11832636) is 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CNc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YHCKJZYWWXOGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2)6-8-11(10(18)7-14)13(15-3)19-12(8)9-4-5-16-17-9/h4-5,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 275.38 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(methylamino)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11832636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).