2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C22H20BrN3O2S2 — CID 2155469

IUPAC2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)c1C
InChIInChI=1S/C22H20BrN3O2S2/c1-13-4-3-5-17(14(13)2)24-19(27)12-30-22-25-18-10-11-29-20(18)21(28)26(22)16-8-6-15(23)7-9-16/h3-9H,10-12H2,1-2H3,(H,24,27)
InChIKeyZWVXIDGIIJVFNF-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.99
Rot. Bonds5

About 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 2155469) has the molecular formula C22H20BrN3O2S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID2155469
Molecular FormulaC22H20BrN3O2S2
Molecular Weight502.46 g/mol
Exact Mass501.02
IUPAC Name2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)c1C
InChIInChI=1S/C22H20BrN3O2S2/c1-13-4-3-5-17(14(13)2)24-19(27)12-30-22-25-18-10-11-29-20(18)21(28)26(22)16-8-6-15(23)7-9-16/h3-9H,10-12H2,1-2H3,(H,24,27)
InChIKeyZWVXIDGIIJVFNF-UHFFFAOYSA-N
XLogP4.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2155208
N-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058808
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155484
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2155341
N-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240
N-(3,5-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563075
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052875
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2052837
N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155242

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 2155469) is 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)c1C.
What is the InChIKey of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is ZWVXIDGIIJVFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S2/c1-13-4-3-5-17(14(13)2)24-19(27)12-30-22-25-18-10-11-29-20(18)21(28)26(22)16-8-6-15(23)7-9-16/h3-9H,10-12H2,1-2H3,(H,24,27).
What are the key properties of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 502.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 2155469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).