4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

C21H18N2OS2 — CID 2024163

IUPAC4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1cccc(CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C21H18N2OS2/c1-14-6-8-16(9-7-14)18-12-26-21-19(18)20(22-13-23-21)25-11-15-4-3-5-17(10-15)24-2/h3-10,12-13H,11H2,1-2H3
InChIKeyMNAJYTDXBGAFKR-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.97
Rot. Bonds5

About 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 2024163) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
PubChem CID2024163
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1cccc(CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C21H18N2OS2/c1-14-6-8-16(9-7-14)18-12-26-21-19(18)20(22-13-23-21)25-11-15-4-3-5-17(10-15)24-2/h3-10,12-13H,11H2,1-2H3
InChIKeyMNAJYTDXBGAFKR-UHFFFAOYSA-N
XLogP5.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 33055583
5-(4-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 2214638
2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile
CID 7674256
5-(4-methoxyphenyl)-4-prop-2-enylsulfanylthieno[2,3-d]pyrimidine
CID 7674257
5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 3803734
4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine
CID 7674181
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 9109373
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
5-(4-fluorophenyl)-4-[3-(3-methoxyphenoxy)propoxy]thieno[2,3-d]pyrimidine
CID 11538792
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (CID 2024163) is 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is COc1cccc(CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is MNAJYTDXBGAFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-14-6-8-16(9-7-14)18-12-26-21-19(18)20(22-13-23-21)25-11-15-4-3-5-17(10-15)24-2/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 378.52 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2024163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).