N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide

C18H19BrN2O2S — CID 55876098

IUPACN-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
SMILESCc1cc(Br)ccc1NC(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H19BrN2O2S/c1-12-10-14(19)2-3-15(12)20-17(22)4-5-18(23)21-8-6-16-13(11-21)7-9-24-16/h2-3,7,9-10H,4-6,8,11H2,1H3,(H,20,22)
InChIKeyGYPKFLOFKPLIAP-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.12
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide

N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide (PubChem CID 55876098) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
PubChem CID55876098
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
SMILESCc1cc(Br)ccc1NC(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H19BrN2O2S/c1-12-10-14(19)2-3-15(12)20-17(22)4-5-18(23)21-8-6-16-13(11-21)7-9-24-16/h2-3,7,9-10H,4-6,8,11H2,1H3,(H,20,22)
InChIKeyGYPKFLOFKPLIAP-UHFFFAOYSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-4-oxobutanamide
CID 55895134
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxobutanamide
CID 55872768
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
CID 136516596
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944464
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
CID 55881940
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
CID 86963136
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]butanamide
CID 52694766
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 55872850

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide (CID 55876098) is N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide is Cc1cc(Br)ccc1NC(=O)CCC(=O)N1CCc2sccc2C1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The InChIKey is GYPKFLOFKPLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-10-14(19)2-3-15(12)20-17(22)4-5-18(23)21-8-6-16-13(11-21)7-9-24-16/h2-3,7,9-10H,4-6,8,11H2,1H3,(H,20,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide has a molecular weight of 407.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide is sourced from PubChem (CID 55876098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).