2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide

C21H18N4OS2 — CID 39071514

IUPAC2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide
SMILESCc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccccn4)c23)cc1C
InChIInChI=1S/C21H18N4OS2/c1-13-6-7-15(9-14(13)2)16-10-27-20-19(16)21(24-12-23-20)28-11-18(26)25-17-5-3-4-8-22-17/h3-10,12H,11H2,1-2H3,(H,22,25,26)
InChIKeyBZHGPUHTWSIHRK-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.10
Rot. Bonds5

About 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide

2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide (PubChem CID 39071514) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide
PubChem CID39071514
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide
SMILESCc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccccn4)c23)cc1C
InChIInChI=1S/C21H18N4OS2/c1-13-6-7-15(9-14(13)2)16-10-27-20-19(16)21(24-12-23-20)28-11-18(26)25-17-5-3-4-8-22-17/h3-10,12H,11H2,1-2H3,(H,22,25,26)
InChIKeyBZHGPUHTWSIHRK-UHFFFAOYSA-N
XLogP5.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 39071522
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
N-[4-(dimethylamino)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2218750
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2558618
N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2012176
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
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
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide (CID 39071514) is 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide is Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccccn4)c23)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide?
The InChIKey is BZHGPUHTWSIHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-6-7-15(9-14(13)2)16-10-27-20-19(16)21(24-12-23-20)28-11-18(26)25-17-5-3-4-8-22-17/h3-10,12H,11H2,1-2H3,(H,22,25,26).
What are the key properties of 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide?
2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide has a molecular weight of 406.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide is sourced from PubChem (CID 39071514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).