4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C20H19N3OS2 — CID 1277323

IUPAC4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1C
InChIInChI=1S/C20H19N3OS2/c1-11-5-6-15(7-12(11)2)17-9-26-20-18(17)19(21-10-22-20)25-8-16-13(3)23-24-14(16)4/h5-7,9-10H,8H2,1-4H3
InChIKeyMPZZTGAXTRNOAA-UHFFFAOYSA-N
MW381.53 g/mol
LogP5.87
Rot. Bonds4

About 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 1277323) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID1277323
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1C
InChIInChI=1S/C20H19N3OS2/c1-11-5-6-15(7-12(11)2)17-9-26-20-18(17)19(21-10-22-20)25-8-16-13(3)23-24-14(16)4/h5-7,9-10H,8H2,1-4H3
InChIKeyMPZZTGAXTRNOAA-UHFFFAOYSA-N
XLogP5.87
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 1277323) is 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1C.
What is the InChIKey of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MPZZTGAXTRNOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-11-5-6-15(7-12(11)2)17-9-26-20-18(17)19(21-10-22-20)25-8-16-13(3)23-24-14(16)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 381.53 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 1277323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).