2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

C18H23N3O2S — CID 131922267

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
SMILESCC(=O)c1c(C)nn(CC(=O)NCc2csc3c2CCCC3)c1C
InChIInChI=1S/C18H23N3O2S/c1-11-18(13(3)22)12(2)21(20-11)9-17(23)19-8-14-10-24-16-7-5-4-6-15(14)16/h10H,4-9H2,1-3H3,(H,19,23)
InChIKeyWEYAWMHONHQNKN-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.96
Rot. Bonds5

About 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide (PubChem CID 131922267) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
PubChem CID131922267
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
SMILESCC(=O)c1c(C)nn(CC(=O)NCc2csc3c2CCCC3)c1C
InChIInChI=1S/C18H23N3O2S/c1-11-18(13(3)22)12(2)21(20-11)9-17(23)19-8-14-10-24-16-7-5-4-6-15(14)16/h10H,4-9H2,1-3H3,(H,19,23)
InChIKeyWEYAWMHONHQNKN-UHFFFAOYSA-N
XLogP2.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 118794770
2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 74233967
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]acetamide
CID 118794401
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 91796824
5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 74245818
2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122556134
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-(furan-2-yl)propyl]acetamide
CID 131951454
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]acetamide
CID 91778612
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 77081443
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 118776267
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 61282234
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
CID 90649664

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide (CID 131922267) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide is CC(=O)c1c(C)nn(CC(=O)NCc2csc3c2CCCC3)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide?
The InChIKey is WEYAWMHONHQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-11-18(13(3)22)12(2)21(20-11)9-17(23)19-8-14-10-24-16-7-5-4-6-15(14)16/h10H,4-9H2,1-3H3,(H,19,23).
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 131922267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).