2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide

C21H15F2N3O2S2 — CID 46923878

IUPAC2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCc1cc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)ccc1F
InChIInChI=1S/C21H15F2N3O2S2/c1-12-9-15(5-6-16(12)23)26-20(28)19-17(7-8-29-19)25-21(26)30-11-18(27)24-14-4-2-3-13(22)10-14/h2-10H,11H2,1H3,(H,24,27)
InChIKeyVRMNGXBPBSTBDX-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.76
Rot. Bonds5

About 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide

2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 46923878) has the molecular formula C21H15F2N3O2S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID46923878
Molecular FormulaC21H15F2N3O2S2
Molecular Weight443.50 g/mol
Exact Mass443.06
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCc1cc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)ccc1F
InChIInChI=1S/C21H15F2N3O2S2/c1-12-9-15(5-6-16(12)23)26-20(28)19-17(7-8-29-19)25-21(26)30-11-18(27)24-14-4-2-3-13(22)10-14/h2-10H,11H2,1H3,(H,24,27)
InChIKeyVRMNGXBPBSTBDX-UHFFFAOYSA-N
XLogP4.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923833
N-(5-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923784
N-(3-acetylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328893
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46923880
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328978
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926478
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 50926258
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 46923878) is 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide is Cc1cc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is VRMNGXBPBSTBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S2/c1-12-9-15(5-6-16(12)23)26-20(28)19-17(7-8-29-19)25-21(26)30-11-18(27)24-14-4-2-3-13(22)10-14/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 443.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 46923878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).