6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C18H16N4O3S — CID 18102690

IUPAC6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3nnc(-c4ccc(OC)cc4)o3)cnc2s1
InChIInChI=1S/C18H16N4O3S/c1-3-13-8-14-17(26-13)19-10-22(18(14)23)9-15-20-21-16(25-15)11-4-6-12(24-2)7-5-11/h4-8,10H,3,9H2,1-2H3
InChIKeyVTUXPKVYOYCLBI-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.13
Rot. Bonds5

About 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 18102690) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID18102690
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3nnc(-c4ccc(OC)cc4)o3)cnc2s1
InChIInChI=1S/C18H16N4O3S/c1-3-13-8-14-17(26-13)19-10-22(18(14)23)9-15-20-21-16(25-15)11-4-6-12(24-2)7-5-11/h4-8,10H,3,9H2,1-2H3
InChIKeyVTUXPKVYOYCLBI-UHFFFAOYSA-N
XLogP3.13
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 18102690) is 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3nnc(-c4ccc(OC)cc4)o3)cnc2s1.
What is the InChIKey of 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VTUXPKVYOYCLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-3-13-8-14-17(26-13)19-10-22(18(14)23)9-15-20-21-16(25-15)11-4-6-12(24-2)7-5-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18102690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).