2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C17H19BrN4OS — CID 19538115

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1Br
InChIInChI=1S/C17H19BrN4OS/c1-9-15(18)10(2)22(21-9)11(3)16(23)20-17-13(8-19)12-6-4-5-7-14(12)24-17/h11H,4-7H2,1-3H3,(H,20,23)
InChIKeyFBXZNQUPPJORLH-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.27
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 19538115) has the molecular formula C17H19BrN4OS and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
PubChem CID19538115
Molecular FormulaC17H19BrN4OS
Molecular Weight407.34 g/mol
Exact Mass406.05
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1Br
InChIInChI=1S/C17H19BrN4OS/c1-9-15(18)10(2)22(21-9)11(3)16(23)20-17-13(8-19)12-6-4-5-7-14(12)24-17/h11H,4-7H2,1-3H3,(H,20,23)
InChIKeyFBXZNQUPPJORLH-UHFFFAOYSA-N
XLogP4.27
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
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N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
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N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
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N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
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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
propyl 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19532462
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578520
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 100841326
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 19538115) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is Cc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The InChIKey is FBXZNQUPPJORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4OS/c1-9-15(18)10(2)22(21-9)11(3)16(23)20-17-13(8-19)12-6-4-5-7-14(12)24-17/h11H,4-7H2,1-3H3,(H,20,23).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 407.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 19538115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).