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

C22H15BrF3N3O2S — CID 44636522

IUPAC2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O2S/c1-12-18(13-5-7-15(23)8-6-13)19-20(32-12)27-11-29(21(19)31)10-17(30)28-16-4-2-3-14(9-16)22(24,25)26/h2-9,11H,10H2,1H3,(H,28,30)
InChIKeyXKMAPYURRDTEIM-UHFFFAOYSA-N
MW522.35 g/mol
LogP5.85
Rot. Bonds4

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

2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 44636522) has the molecular formula C22H15BrF3N3O2S and a molecular weight of 522.35 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID44636522
Molecular FormulaC22H15BrF3N3O2S
Molecular Weight522.35 g/mol
Exact Mass521.00
IUPAC Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O2S/c1-12-18(13-5-7-15(23)8-6-13)19-20(32-12)27-11-29(21(19)31)10-17(30)28-16-4-2-3-14(9-16)22(24,25)26/h2-9,11H,10H2,1H3,(H,28,30)
InChIKeyXKMAPYURRDTEIM-UHFFFAOYSA-N
XLogP5.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40824856
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5177406
2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3443759
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-(2-methoxyphenyl)acetamide
CID 40825169
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 44636522) is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XKMAPYURRDTEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O2S/c1-12-18(13-5-7-15(23)8-6-13)19-20(32-12)27-11-29(21(19)31)10-17(30)28-16-4-2-3-14(9-16)22(24,25)26/h2-9,11H,10H2,1H3,(H,28,30).
What are the key properties of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 522.35 g/mol, XLogP of 5.85, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 44636522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).