3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

C22H17N3O3S2 — CID 24584990

IUPAC3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)on1
InChIInChI=1S/C22H17N3O3S2/c1-13-7-8-19(30-13)16-11-29-21-20(16)22(26)25(12-23-21)10-14-9-17(24-28-14)15-5-3-4-6-18(15)27-2/h3-9,11-12H,10H2,1-2H3
InChIKeyBSUTWBVEUOSATE-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.21
Rot. Bonds5

About 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 24584990) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID24584990
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)on1
InChIInChI=1S/C22H17N3O3S2/c1-13-7-8-19(30-13)16-11-29-21-20(16)22(26)25(12-23-21)10-14-9-17(24-28-14)15-5-3-4-6-18(15)27-2/h3-9,11-12H,10H2,1-2H3
InChIKeyBSUTWBVEUOSATE-UHFFFAOYSA-N
XLogP5.21
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646514
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8972258
3-[2-(4-fluorophenoxy)ethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646478
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 8782327
4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide
CID 24578025
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646356
N-[(2R)-3-methylbutan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782371
2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7646414
N-[(4-methoxyphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17434090
3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24576641
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7646454

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 24584990) is 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is COc1ccccc1-c1cc(Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)on1.
What is the InChIKey of 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BSUTWBVEUOSATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-13-7-8-19(30-13)16-11-29-21-20(16)22(26)25(12-23-21)10-14-9-17(24-28-14)15-5-3-4-6-18(15)27-2/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 435.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24584990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).