methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

C19H20N2O3S — CID 1167220

IUPACmethyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-5-15(19(23)24-4)21-10-20-17-16(18(21)22)14(9-25-17)13-7-6-11(2)12(3)8-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1
InChIKeyJOPAICDDTKKONU-HNNXBMFYSA-N
MW356.45 g/mol
LogP3.87
Rot. Bonds4

About methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 1167220) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID1167220
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-5-15(19(23)24-4)21-10-20-17-16(18(21)22)14(9-25-17)13-7-6-11(2)12(3)8-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1
InChIKeyJOPAICDDTKKONU-HNNXBMFYSA-N
XLogP3.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4104136
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5191758
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 1167220) is methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CC[C@@H](C(=O)OC)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O.
What is the InChIKey of methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is JOPAICDDTKKONU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-5-15(19(23)24-4)21-10-20-17-16(18(21)22)14(9-25-17)13-7-6-11(2)12(3)8-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 356.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 1167220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).