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

C19H17N3O2S2 — CID 1287925

IUPAC4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1
InChIInChI=1S/C19H17N3O2S2/c1-11-15(12(2)24-22-11)8-25-18-17-16(9-26-19(17)21-10-20-18)13-4-6-14(23-3)7-5-13/h4-7,9-10H,8H2,1-3H3
InChIKeyPGANFJZVHVGOBU-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.26
Rot. Bonds5

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

4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 1287925) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID1287925
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1
InChIInChI=1S/C19H17N3O2S2/c1-11-15(12(2)24-22-11)8-25-18-17-16(9-26-19(17)21-10-20-18)13-4-6-14(23-3)7-5-13/h4-7,9-10H,8H2,1-3H3
InChIKeyPGANFJZVHVGOBU-UHFFFAOYSA-N
XLogP5.26
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 1287925) is 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is COc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is PGANFJZVHVGOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-11-15(12(2)24-22-11)8-25-18-17-16(9-26-19(17)21-10-20-18)13-4-6-14(23-3)7-5-13/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 383.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 1287925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).