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

C21H16N2OS2 — CID 7674173

IUPAC1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C21H16N2OS2/c1-14-7-9-16(10-8-14)18(24)12-26-21-19-17(15-5-3-2-4-6-15)11-25-20(19)22-13-23-21/h2-11,13H,12H2,1H3
InChIKeyNWTHXDPKWVQWJL-UHFFFAOYSA-N
MW376.51 g/mol
LogP5.64
Rot. Bonds5

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

1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 7674173) has the molecular formula C21H16N2OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID7674173
Molecular FormulaC21H16N2OS2
Molecular Weight376.51 g/mol
Exact Mass376.07
IUPAC Name1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C21H16N2OS2/c1-14-7-9-16(10-8-14)18(24)12-26-21-19-17(15-5-3-2-4-6-15)11-25-20(19)22-13-23-21/h2-11,13H,12H2,1H3
InChIKeyNWTHXDPKWVQWJL-UHFFFAOYSA-N
XLogP5.64
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
1-(5-methylthiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18209240
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 16541541
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169601
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2558618
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 7674173) is 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1ccc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is NWTHXDPKWVQWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS2/c1-14-7-9-16(10-8-14)18(24)12-26-21-19-17(15-5-3-2-4-6-15)11-25-20(19)22-13-23-21/h2-11,13H,12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 376.51 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 7674173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).