5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine

C21H17ClN2S2 — CID 3803734

IUPAC5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(C)c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C21H17ClN2S2/c1-13-3-4-14(2)16(9-13)10-25-20-19-18(11-26-21(19)24-12-23-20)15-5-7-17(22)8-6-15/h3-9,11-12H,10H2,1-2H3
InChIKeyAADYKSSTRLPPKO-UHFFFAOYSA-N
MW396.97 g/mol
LogP6.92
Rot. Bonds4

About 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine

5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 3803734) has the molecular formula C21H17ClN2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
PubChem CID3803734
Molecular FormulaC21H17ClN2S2
Molecular Weight396.97 g/mol
Exact Mass396.05
IUPAC Name5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(C)c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C21H17ClN2S2/c1-13-3-4-14(2)16(9-13)10-25-20-19-18(11-26-21(19)24-12-23-20)15-5-7-17(22)8-6-15/h3-9,11-12H,10H2,1-2H3
InChIKeyAADYKSSTRLPPKO-UHFFFAOYSA-N
XLogP6.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine
CID 7674181
4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 936504
5-(4-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 2214638
3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CID 3682432
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 2024163
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
5-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 17010811
2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
CID 5132131
6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 39967246
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine (CID 3803734) is 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine is Cc1ccc(C)c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is AADYKSSTRLPPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S2/c1-13-3-4-14(2)16(9-13)10-25-20-19-18(11-26-21(19)24-12-23-20)15-5-7-17(22)8-6-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine?
5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 396.97 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 3803734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).