(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone

C13H14N2OS — CID 103133709

IUPAC(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
SMILESCn1ccc(C(=O)C2CCCc3sccc32)n1
InChIInChI=1S/C13H14N2OS/c1-15-7-5-11(14-15)13(16)10-3-2-4-12-9(10)6-8-17-12/h5-8,10H,2-4H2,1H3
InChIKeyMUTYZYKWGFSCHO-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.78
Rot. Bonds2

About (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone

(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone (PubChem CID 103133709) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
PubChem CID103133709
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
SMILESCn1ccc(C(=O)C2CCCc3sccc32)n1
InChIInChI=1S/C13H14N2OS/c1-15-7-5-11(14-15)13(16)10-3-2-4-12-9(10)6-8-17-12/h5-8,10H,2-4H2,1H3
InChIKeyMUTYZYKWGFSCHO-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
(5-methoxy-3-pyridinyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 105124040
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazol-3-amine
CID 62841267
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 105134013
N-methyl-1-(1-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 103134698
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102738556
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The IUPAC name of (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone (CID 103133709) is (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone.
What is the SMILES notation for (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The canonical SMILES for (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone is Cn1ccc(C(=O)C2CCCc3sccc32)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The InChIKey is MUTYZYKWGFSCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-15-7-5-11(14-15)13(16)10-3-2-4-12-9(10)6-8-17-12/h5-8,10H,2-4H2,1H3.
What are the key properties of (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone has a molecular weight of 246.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone is sourced from PubChem (CID 103133709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).