2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide

C22H18BrN3O2S — CID 40824481

IUPAC2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(Br)cc4)c3c2=O)cc1
InChIInChI=1S/C22H18BrN3O2S/c1-13-3-9-17(10-4-13)25-18(27)11-26-12-24-21-20(22(26)28)19(14(2)29-21)15-5-7-16(23)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeySSWSRLZMNBZHBC-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.14
Rot. Bonds4

About 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide

2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 40824481) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID40824481
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(Br)cc4)c3c2=O)cc1
InChIInChI=1S/C22H18BrN3O2S/c1-13-3-9-17(10-4-13)25-18(27)11-26-12-24-21-20(22(26)28)19(14(2)29-21)15-5-7-16(23)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeySSWSRLZMNBZHBC-UHFFFAOYSA-N
XLogP5.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824567
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 44636522
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
N-(4-tert-butylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40903564
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 40825169
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40913662
N-(4-anilinophenyl)-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410034
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513
N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 27540162
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide (CID 40824481) is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(Br)cc4)c3c2=O)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is SSWSRLZMNBZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-13-3-9-17(10-4-13)25-18(27)11-26-12-24-21-20(22(26)28)19(14(2)29-21)15-5-7-16(23)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,27).
What are the key properties of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 468.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 40824481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).