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

C21H16N2O2S2 — CID 16541541

IUPAC1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccccc1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H16N2O2S2/c1-25-18-10-6-5-9-15(18)17(24)12-27-21-19-16(14-7-3-2-4-8-14)11-26-20(19)22-13-23-21/h2-11,13H,12H2,1H3
InChIKeyDGPRAXMEYLTIOI-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.34
Rot. Bonds6

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

1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 16541541) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID16541541
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccccc1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H16N2O2S2/c1-25-18-10-6-5-9-15(18)17(24)12-27-21-19-16(14-7-3-2-4-8-14)11-26-20(19)22-13-23-21/h2-11,13H,12H2,1H3
InChIKeyDGPRAXMEYLTIOI-UHFFFAOYSA-N
XLogP5.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169601
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
1-(5-methylthiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18209240
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
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
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
1-(2-methoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 7886639
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 16541541) is 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is COc1ccccc1C(=O)CSc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is DGPRAXMEYLTIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-25-18-10-6-5-9-15(18)17(24)12-27-21-19-16(14-7-3-2-4-8-14)11-26-20(19)22-13-23-21/h2-11,13H,12H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 392.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 16541541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).