4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide

C19H23BrN4OS — CID 4866530

IUPAC4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C19H23BrN4OS/c1-5-24-10-14(20)16(23-24)17(25)22-18-13(9-21)12-7-6-11(19(2,3)4)8-15(12)26-18/h10-11H,5-8H2,1-4H3,(H,22,25)
InChIKeyWGWGVQRXUWIMDA-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.00
Rot. Bonds3

About 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide

4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide (PubChem CID 4866530) has the molecular formula C19H23BrN4OS and a molecular weight of 435.39 g/mol. Its IUPAC name is 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
PubChem CID4866530
Molecular FormulaC19H23BrN4OS
Molecular Weight435.39 g/mol
Exact Mass434.08
IUPAC Name4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C19H23BrN4OS/c1-5-24-10-14(20)16(23-24)17(25)22-18-13(9-21)12-7-6-11(19(2,3)4)8-15(12)26-18/h10-11H,5-8H2,1-4H3,(H,22,25)
InChIKeyWGWGVQRXUWIMDA-UHFFFAOYSA-N
XLogP5.00
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 17026802
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 17253320
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 4776047
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 29055839
4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4117507
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 1221226
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide (CID 4866530) is 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1.
What is the InChIKey of 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is WGWGVQRXUWIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4OS/c1-5-24-10-14(20)16(23-24)17(25)22-18-13(9-21)12-7-6-11(19(2,3)4)8-15(12)26-18/h10-11H,5-8H2,1-4H3,(H,22,25).
What are the key properties of 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 435.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 4866530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).