2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide

C24H22FN3O3S2 — CID 2562606

IUPAC2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCc1c(C)sc2nc(SCC(=O)Nc3cccc(F)c3)n(-c3ccc(O)cc3C)c(=O)c12
InChIInChI=1S/C24H22FN3O3S2/c1-4-18-14(3)33-22-21(18)23(31)28(19-9-8-17(29)10-13(19)2)24(27-22)32-12-20(30)26-16-7-5-6-15(25)11-16/h5-11,29H,4,12H2,1-3H3,(H,26,30)
InChIKeyIAPGMLPXMZWFML-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.20
Rot. Bonds6

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

2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 2562606) has the molecular formula C24H22FN3O3S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID2562606
Molecular FormulaC24H22FN3O3S2
Molecular Weight483.59 g/mol
Exact Mass483.11
IUPAC Name2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCc1c(C)sc2nc(SCC(=O)Nc3cccc(F)c3)n(-c3ccc(O)cc3C)c(=O)c12
InChIInChI=1S/C24H22FN3O3S2/c1-4-18-14(3)33-22-21(18)23(31)28(19-9-8-17(29)10-13(19)2)24(27-22)32-12-20(30)26-16-7-5-6-15(25)11-16/h5-11,29H,4,12H2,1-3H3,(H,26,30)
InChIKeyIAPGMLPXMZWFML-UHFFFAOYSA-N
XLogP5.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 2553271
N-(2,4-dichlorophenyl)-2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2556927
N-(4-cyanophenyl)-2-[5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2505678
2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2375793
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
N-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 2383356
N-(3-methylsulfanylphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 31673599
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 16532153
2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126124501
N-(3,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118762
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1468388

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 2562606) is 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide is CCc1c(C)sc2nc(SCC(=O)Nc3cccc(F)c3)n(-c3ccc(O)cc3C)c(=O)c12.
What is the InChIKey of 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is IAPGMLPXMZWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S2/c1-4-18-14(3)33-22-21(18)23(31)28(19-9-8-17(29)10-13(19)2)24(27-22)32-12-20(30)26-16-7-5-6-15(25)11-16/h5-11,29H,4,12H2,1-3H3,(H,26,30).
What are the key properties of 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 483.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).