1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C21H15FN2O2S2 — CID 1169601

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H15FN2O2S2/c1-26-18-8-7-14(22)9-15(18)17(25)11-28-21-19-16(13-5-3-2-4-6-13)10-27-20(19)23-12-24-21/h2-10,12H,11H2,1H3
InChIKeyCZTCAUMERKWYNN-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.48
Rot. Bonds6

About 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1169601) has the molecular formula C21H15FN2O2S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1169601
Molecular FormulaC21H15FN2O2S2
Molecular Weight410.50 g/mol
Exact Mass410.06
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H15FN2O2S2/c1-26-18-8-7-14(22)9-15(18)17(25)11-28-21-19-16(13-5-3-2-4-6-13)10-27-20(19)23-12-24-21/h2-10,12H,11H2,1H3
InChIKeyCZTCAUMERKWYNN-UHFFFAOYSA-N
XLogP5.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 16541541
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
1-(5-methylthiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18209240
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27958065
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1169601) is 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(F)cc1C(=O)CSc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is CZTCAUMERKWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S2/c1-26-18-8-7-14(22)9-15(18)17(25)11-28-21-19-16(13-5-3-2-4-6-13)10-27-20(19)23-12-24-21/h2-10,12H,11H2,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 410.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1169601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).