4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C17H18N2S2 — CID 936504

IUPAC4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1ccc(C)c(CSc2ncnc3sc(C)c(C)c23)c1
InChIInChI=1S/C17H18N2S2/c1-10-5-6-11(2)14(7-10)8-20-16-15-12(3)13(4)21-17(15)19-9-18-16/h5-7,9H,8H2,1-4H3
InChIKeySWGUHMUWRDPFJV-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.22
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 936504) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID936504
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1ccc(C)c(CSc2ncnc3sc(C)c(C)c23)c1
InChIInChI=1S/C17H18N2S2/c1-10-5-6-11(2)14(7-10)8-20-16-15-12(3)13(4)21-17(15)19-9-18-16/h5-7,9H,8H2,1-4H3
InChIKeySWGUHMUWRDPFJV-UHFFFAOYSA-N
XLogP5.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 936504) is 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1ccc(C)c(CSc2ncnc3sc(C)c(C)c23)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is SWGUHMUWRDPFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-10-5-6-11(2)14(7-10)8-20-16-15-12(3)13(4)21-17(15)19-9-18-16/h5-7,9H,8H2,1-4H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 314.48 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 936504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).