(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone

C21H20N2O5S — CID 142091834

IUPAC(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone
SMILESC#CCOc1c(C(=O)c2cnn(C(C)C)c2OCC#C)ccc2c1CCS2(=O)=O
InChIInChI=1S/C21H20N2O5S/c1-5-10-27-20-15-9-12-29(25,26)18(15)8-7-16(20)19(24)17-13-22-23(14(3)4)21(17)28-11-6-2/h1-2,7-8,13-14H,9-12H2,3-4H3
InChIKeyHEAWQXOBXZDFJF-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.05
Rot. Bonds7

About (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone

(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone (PubChem CID 142091834) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone
PubChem CID142091834
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone
SMILESC#CCOc1c(C(=O)c2cnn(C(C)C)c2OCC#C)ccc2c1CCS2(=O)=O
InChIInChI=1S/C21H20N2O5S/c1-5-10-27-20-15-9-12-29(25,26)18(15)8-7-16(20)19(24)17-13-22-23(14(3)4)21(17)28-11-6-2/h1-2,7-8,13-14H,9-12H2,3-4H3
InChIKeyHEAWQXOBXZDFJF-UHFFFAOYSA-N
XLogP2.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone?
The IUPAC name of (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone (CID 142091834) is (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone.
What is the SMILES notation for (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone?
The canonical SMILES for (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone is C#CCOc1c(C(=O)c2cnn(C(C)C)c2OCC#C)ccc2c1CCS2(=O)=O.
What is the InChIKey of (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone?
The InChIKey is HEAWQXOBXZDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-5-10-27-20-15-9-12-29(25,26)18(15)8-7-16(20)19(24)17-13-22-23(14(3)4)21(17)28-11-6-2/h1-2,7-8,13-14H,9-12H2,3-4H3.
What are the key properties of (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone?
(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone has a molecular weight of 412.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone is sourced from PubChem (CID 142091834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).