2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H21BrN2O2S2 — CID 30454991

IUPAC2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C19H21BrN2O2S2/c1-25-10-8-16(21-18(23)14-4-2-3-5-15(14)20)19(24)22-9-6-17-13(12-22)7-11-26-17/h2-5,7,11,16H,6,8-10,12H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyTXWTUGOLVAAFMD-MRXNPFEDSA-N
MW453.43 g/mol
LogP3.95
Rot. Bonds6

About 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 30454991) has the molecular formula C19H21BrN2O2S2 and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID30454991
Molecular FormulaC19H21BrN2O2S2
Molecular Weight453.43 g/mol
Exact Mass452.02
IUPAC Name2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C19H21BrN2O2S2/c1-25-10-8-16(21-18(23)14-4-2-3-5-15(14)20)19(24)22-9-6-17-13(12-22)7-11-26-17/h2-5,7,11,16H,6,8-10,12H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyTXWTUGOLVAAFMD-MRXNPFEDSA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
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CID 43001719
2-bromo-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112765466
2-bromo-N-[1-(2-methylmorpholin-4-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46673844
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
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2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55655017
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]benzamide
CID 52522702
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
N-[(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 30454991) is 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2sccc2C1.
What is the InChIKey of 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is TXWTUGOLVAAFMD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21BrN2O2S2/c1-25-10-8-16(21-18(23)14-4-2-3-5-15(14)20)19(24)22-9-6-17-13(12-22)7-11-26-17/h2-5,7,11,16H,6,8-10,12H2,1H3,(H,21,23)/t16-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 453.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 30454991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).