1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone

C13H10N2OS — CID 114963979

IUPAC1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2cc3ccccc3s2)cn1
InChIInChI=1S/C13H10N2OS/c1-15-8-10(7-14-15)13(16)12-6-9-4-2-3-5-11(9)17-12/h2-8H,1H3
InChIKeyCWUUWBSTGTUPEI-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.87
Rot. Bonds2

About 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone

1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 114963979) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID114963979
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2cc3ccccc3s2)cn1
InChIInChI=1S/C13H10N2OS/c1-15-8-10(7-14-15)13(16)12-6-9-4-2-3-5-11(9)17-12/h2-8H,1H3
InChIKeyCWUUWBSTGTUPEI-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone (CID 114963979) is 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)c2cc3ccccc3s2)cn1.
What is the InChIKey of 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is CWUUWBSTGTUPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-15-8-10(7-14-15)13(16)12-6-9-4-2-3-5-11(9)17-12/h2-8H,1H3.
What are the key properties of 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone?
1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 242.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 114963979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).