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

C19H21BrN2O2S — CID 86963136

IUPACN-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
SMILESCc1cc(N(C)C(=O)CCC(=O)N2CCc3sccc3C2)ccc1Br
InChIInChI=1S/C19H21BrN2O2S/c1-13-11-15(3-4-16(13)20)21(2)18(23)5-6-19(24)22-9-7-17-14(12-22)8-10-25-17/h3-4,8,10-11H,5-7,9,12H2,1-2H3
InChIKeyTYXGWYDIAPHWOZ-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.15
Rot. Bonds4

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

N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide (PubChem CID 86963136) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
PubChem CID86963136
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
SMILESCc1cc(N(C)C(=O)CCC(=O)N2CCc3sccc3C2)ccc1Br
InChIInChI=1S/C19H21BrN2O2S/c1-13-11-15(3-4-16(13)20)21(2)18(23)5-6-19(24)22-9-7-17-14(12-22)8-10-25-17/h3-4,8,10-11H,5-7,9,12H2,1-2H3
InChIKeyTYXGWYDIAPHWOZ-UHFFFAOYSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55876098
N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 112844890
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
CID 56566530
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-N-(4-methoxyphenyl)-3,4-dimethylbenzenesulfonamide
CID 30454912
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]acetic acid;hydrochloride
CID 56813164
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 46438388
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
CID 56533768
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
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(2,5-dimethylphenoxy)pentan-1-one
CID 47721238
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55870828

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide (CID 86963136) is N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide is Cc1cc(N(C)C(=O)CCC(=O)N2CCc3sccc3C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
The InChIKey is TYXGWYDIAPHWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-13-11-15(3-4-16(13)20)21(2)18(23)5-6-19(24)22-9-7-17-14(12-22)8-10-25-17/h3-4,8,10-11H,5-7,9,12H2,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide has a molecular weight of 421.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 86963136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).