2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

C21H19N3OS2 — CID 118720400

IUPAC2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3cc(C)cc(C)c3)nc3ccsc23)cn1
InChIInChI=1S/C21H19N3OS2/c1-13-8-14(2)10-16(9-13)27-12-18-23-17-6-7-26-21(17)20(24-18)15-4-5-19(25-3)22-11-15/h4-11H,12H2,1-3H3
InChIKeyYXQDFFFLNGFXDO-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.67
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720400) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720400
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3cc(C)cc(C)c3)nc3ccsc23)cn1
InChIInChI=1S/C21H19N3OS2/c1-13-8-14(2)10-16(9-13)27-12-18-23-17-6-7-26-21(17)20(24-18)15-4-5-19(25-3)22-11-15/h4-11H,12H2,1-3H3
InChIKeyYXQDFFFLNGFXDO-UHFFFAOYSA-N
XLogP5.67
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720400) is 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(CSc3cc(C)cc(C)c3)nc3ccsc23)cn1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is YXQDFFFLNGFXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-13-8-14(2)10-16(9-13)27-12-18-23-17-6-7-26-21(17)20(24-18)15-4-5-19(25-3)22-11-15/h4-11H,12H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 393.54 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).