N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide

C18H18BrN3O2S — CID 53197441

IUPACN-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1cc(NC(=O)c2c(C)sc3c(=O)n(C(C)C)cnc23)ccc1Br
InChIInChI=1S/C18H18BrN3O2S/c1-9(2)22-8-20-15-14(11(4)25-16(15)18(22)24)17(23)21-12-5-6-13(19)10(3)7-12/h5-9H,1-4H3,(H,21,23)
InChIKeyZLIKDJUXBRJEAO-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.67
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide

N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 53197441) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID53197441
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1cc(NC(=O)c2c(C)sc3c(=O)n(C(C)C)cnc23)ccc1Br
InChIInChI=1S/C18H18BrN3O2S/c1-9(2)22-8-20-15-14(11(4)25-16(15)18(22)24)17(23)21-12-5-6-13(19)10(3)7-12/h5-9H,1-4H3,(H,21,23)
InChIKeyZLIKDJUXBRJEAO-UHFFFAOYSA-N
XLogP4.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 53197447
N-(2,5-dimethylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 53197431
N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385307
N-(4-bromo-3-methylphenyl)-2,6-dichlorobenzamide
CID 3367172
N-(4-bromo-3-methylphenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326150
N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 9095989
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9209660
N-(4-bromo-3-methylphenyl)-2,6-difluorobenzamide
CID 2526988
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582476
N-(4-bromo-3-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 110685830
N-(4-bromo-3-methylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247227
N-(4-bromo-3-methylphenyl)thiophene-2-carboxamide
CID 743467

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide (CID 53197441) is N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide is Cc1cc(NC(=O)c2c(C)sc3c(=O)n(C(C)C)cnc23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ZLIKDJUXBRJEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-9(2)22-8-20-15-14(11(4)25-16(15)18(22)24)17(23)21-12-5-6-13(19)10(3)7-12/h5-9H,1-4H3,(H,21,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 53197441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).