dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H19N3O5S2 — CID 168632497

IUPACdimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ncnc3scc(C)c23)COC1
InChIInChI=1S/C21H19N3O5S2/c1-12-9-30-18-16(12)19(23-10-22-18)31-15-7-5-4-6-14(15)24-11-29-8-13(20(25)27-2)17(24)21(26)28-3/h4-7,9-10H,8,11H2,1-3H3
InChIKeyXJRPWGSANAYKJU-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.55
Rot. Bonds5

About dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632497) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632497
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Namedimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ncnc3scc(C)c23)COC1
InChIInChI=1S/C21H19N3O5S2/c1-12-9-30-18-16(12)19(23-10-22-18)31-15-7-5-4-6-14(15)24-11-29-8-13(20(25)27-2)17(24)21(26)28-3/h4-7,9-10H,8,11H2,1-3H3
InChIKeyXJRPWGSANAYKJU-UHFFFAOYSA-N
XLogP3.55
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956
dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632100
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531
dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634352
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-[2-(2-hydroxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634534
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632497) is dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ncnc3scc(C)c23)COC1.
What is the InChIKey of dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XJRPWGSANAYKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-12-9-30-18-16(12)19(23-10-22-18)31-15-7-5-4-6-14(15)24-11-29-8-13(20(25)27-2)17(24)21(26)28-3/h4-7,9-10H,8,11H2,1-3H3.
What are the key properties of dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).