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

C20H19FN2OS2 — CID 2134003

IUPAC[4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1nn(C(=O)c2cc3c(s2)CCCC3)c(C)c1Sc1ccc(F)cc1
InChIInChI=1S/C20H19FN2OS2/c1-12-19(25-16-9-7-15(21)8-10-16)13(2)23(22-12)20(24)18-11-14-5-3-4-6-17(14)26-18/h7-11H,3-6H2,1-2H3
InChIKeySKFDTNTYNIPZQK-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.42
Rot. Bonds3

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

[4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2134003) has the molecular formula C20H19FN2OS2 and a molecular weight of 386.52 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2134003
Molecular FormulaC20H19FN2OS2
Molecular Weight386.52 g/mol
Exact Mass386.09
IUPAC Name[4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1nn(C(=O)c2cc3c(s2)CCCC3)c(C)c1Sc1ccc(F)cc1
InChIInChI=1S/C20H19FN2OS2/c1-12-19(25-16-9-7-15(21)8-10-16)13(2)23(22-12)20(24)18-11-14-5-3-4-6-17(14)26-18/h7-11H,3-6H2,1-2H3
InChIKeySKFDTNTYNIPZQK-UHFFFAOYSA-N
XLogP5.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2134003) is [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1nn(C(=O)c2cc3c(s2)CCCC3)c(C)c1Sc1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is SKFDTNTYNIPZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS2/c1-12-19(25-16-9-7-15(21)8-10-16)13(2)23(22-12)20(24)18-11-14-5-3-4-6-17(14)26-18/h7-11H,3-6H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 386.52 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2134003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).