benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C18H18N2O3S — CID 731227

IUPACbenzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn([C@@H](C)C(=O)OCc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C18H18N2O3S/c1-11-13(3)24-16-15(11)17(21)20(10-19-16)12(2)18(22)23-9-14-7-5-4-6-8-14/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyFVQBFZJBBSGOOJ-LBPRGKRZSA-N
MW342.42 g/mol
LogP3.38
Rot. Bonds4

About benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 731227) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID731227
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namebenzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn([C@@H](C)C(=O)OCc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C18H18N2O3S/c1-11-13(3)24-16-15(11)17(21)20(10-19-16)12(2)18(22)23-9-14-7-5-4-6-8-14/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyFVQBFZJBBSGOOJ-LBPRGKRZSA-N
XLogP3.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1192569
5,6-dimethyl-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19245041
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638190
benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1191771
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 7730536
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730231

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 731227) is benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1sc2ncn([C@@H](C)C(=O)OCc3ccccc3)c(=O)c2c1C.
What is the InChIKey of benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is FVQBFZJBBSGOOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-13(3)24-16-15(11)17(21)20(10-19-16)12(2)18(22)23-9-14-7-5-4-6-8-14/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 342.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 731227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).