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

C22H29BrN4OS — CID 4776047

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c(C)c1Br
InChIInChI=1S/C22H29BrN4OS/c1-12(11-27-14(3)19(23)13(2)26-27)20(28)25-21-17(10-24)16-8-7-15(22(4,5)6)9-18(16)29-21/h12,15H,7-9,11H2,1-6H3,(H,25,28)
InChIKeyZRORQEDCVXIJDY-UHFFFAOYSA-N
MW477.47 g/mol
LogP5.62
Rot. Bonds4

About 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

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 (PubChem CID 4776047) has the molecular formula C22H29BrN4OS and a molecular weight of 477.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
PubChem CID4776047
Molecular FormulaC22H29BrN4OS
Molecular Weight477.47 g/mol
Exact Mass476.12
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c(C)c1Br
InChIInChI=1S/C22H29BrN4OS/c1-12(11-27-14(3)19(23)13(2)26-27)20(28)25-21-17(10-24)16-8-7-15(22(4,5)6)9-18(16)29-21/h12,15H,7-9,11H2,1-6H3,(H,25,28)
InChIKeyZRORQEDCVXIJDY-UHFFFAOYSA-N
XLogP5.62
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 177230191
4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 4866530
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]-2,2,2-trichloroacetamide
CID 1028271
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
CID 26012806
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 19538115
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
(2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide
CID 40636843
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 1221226

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(CC(C)C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c(C)c1Br.
What is the InChIKey of 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?
The InChIKey is ZRORQEDCVXIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4OS/c1-12(11-27-14(3)19(23)13(2)26-27)20(28)25-21-17(10-24)16-8-7-15(22(4,5)6)9-18(16)29-21/h12,15H,7-9,11H2,1-6H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 477.47 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4776047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).