5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine

C11H11N3O2S — CID 117376014

IUPAC5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc3c(c2)CCS3(=O)=O)[nH]n1
InChIInChI=1S/C11H11N3O2S/c12-11-6-9(13-14-11)7-1-2-10-8(5-7)3-4-17(10,15)16/h1-2,5-6H,3-4H2,(H3,12,13,14)
InChIKeyYMPVPOZKGKQHQJ-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.99
Rot. Bonds1

About 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine

5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine (PubChem CID 117376014) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
PubChem CID117376014
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc3c(c2)CCS3(=O)=O)[nH]n1
InChIInChI=1S/C11H11N3O2S/c12-11-6-9(13-14-11)7-1-2-10-8(5-7)3-4-17(10,15)16/h1-2,5-6H,3-4H2,(H3,12,13,14)
InChIKeyYMPVPOZKGKQHQJ-UHFFFAOYSA-N
XLogP0.99
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine (CID 117376014) is 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine is Nc1cc(-c2ccc3c(c2)CCS3(=O)=O)[nH]n1.
What is the InChIKey of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
The InChIKey is YMPVPOZKGKQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-11-6-9(13-14-11)7-1-2-10-8(5-7)3-4-17(10,15)16/h1-2,5-6H,3-4H2,(H3,12,13,14).
What are the key properties of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine has a molecular weight of 249.30 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117376014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).