N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C19H20BrNO3S — CID 46600478

IUPACN-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)Nc2ccc(Br)cc2C)s1
InChIInChI=1S/C19H20BrNO3S/c1-12-11-14(20)4-7-16(12)21-19(24)10-6-15(22)5-8-17(23)18-9-3-13(2)25-18/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,21,24)
InChIKeyJTDBWNCAFRRISN-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.08
Rot. Bonds8

About N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 46600478) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID46600478
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC NameN-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)Nc2ccc(Br)cc2C)s1
InChIInChI=1S/C19H20BrNO3S/c1-12-11-14(20)4-7-16(12)21-19(24)10-6-15(22)5-8-17(23)18-9-3-13(2)25-18/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,21,24)
InChIKeyJTDBWNCAFRRISN-UHFFFAOYSA-N
XLogP5.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(3-chloro-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 39889391
N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55950666
N-[4-methyl-3-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]phenyl]benzamide
CID 60517612
4-(5-methylthiophen-2-yl)-4-oxo-N-(2,3,4-trifluorophenyl)butanamide
CID 78802755
N-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39754436
N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55631776
N-(3-acetamido-4-methoxyphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46409125
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-N-methylthiophene-2-carboxamide
CID 26678374
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 46600478) is N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is Cc1ccc(C(=O)CCC(=O)CCC(=O)Nc2ccc(Br)cc2C)s1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is JTDBWNCAFRRISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-12-11-14(20)4-7-16(12)21-19(24)10-6-15(22)5-8-17(23)18-9-3-13(2)25-18/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,21,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 422.34 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 46600478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).