N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C24H21BrN4O4S — CID 22428207

IUPACN-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C24H21BrN4O4S/c1-15-2-4-16(5-3-15)12-26-20(30)13-29-23(32)22-19(10-11-34-22)28(24(29)33)14-21(31)27-18-8-6-17(25)7-9-18/h2-11H,12-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyFNBHIVIBSDWTBQ-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.25
Rot. Bonds7

About N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 22428207) has the molecular formula C24H21BrN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID22428207
Molecular FormulaC24H21BrN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.05
IUPAC NameN-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C24H21BrN4O4S/c1-15-2-4-16(5-3-15)12-26-20(30)13-29-23(32)22-19(10-11-34-22)28(24(29)33)14-21(31)27-18-8-6-17(25)7-9-18/h2-11H,12-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyFNBHIVIBSDWTBQ-UHFFFAOYSA-N
XLogP3.25
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15989128
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
2-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 18592412
2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 6486498
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 6619256
N-[(4-chlorophenyl)methyl]-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923119
4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428131
N-(4-butylphenyl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46922573
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
N-(4-acetylphenyl)-2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923229

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 22428207) is N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is FNBHIVIBSDWTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O4S/c1-15-2-4-16(5-3-15)12-26-20(30)13-29-23(32)22-19(10-11-34-22)28(24(29)33)14-21(31)27-18-8-6-17(25)7-9-18/h2-11H,12-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 541.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 22428207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).