(3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C14H16N2OS — CID 2942732

IUPAC(3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C14H16N2OS/c1-9-7-10(2)16(15-9)14(17)13-8-11-5-3-4-6-12(11)18-13/h7-8H,3-6H2,1-2H3
InChIKeyKDEGYJQHXMLFME-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.13
Rot. Bonds1

About (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2942732) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2942732
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C14H16N2OS/c1-9-7-10(2)16(15-9)14(17)13-8-11-5-3-4-6-12(11)18-13/h7-8H,3-6H2,1-2H3
InChIKeyKDEGYJQHXMLFME-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2942732) is (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is KDEGYJQHXMLFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-7-10(2)16(15-9)14(17)13-8-11-5-3-4-6-12(11)18-13/h7-8H,3-6H2,1-2H3.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 260.36 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2942732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).