methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate

C18H20N2O3S2 — CID 7158596

IUPACmethyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)n1-c1ccc(C)cc1)S[C@@H](C)C2
InChIInChI=1S/C18H20N2O3S2/c1-10-5-7-13(8-6-10)20-16(21)15-14(9-11(2)24-15)19-18(20)25-12(3)17(22)23-4/h5-8,11-12H,9H2,1-4H3/t11-,12+/m0/s1
InChIKeyFPOFZMYASHQOJC-NWDGAFQWSA-N
MW376.50 g/mol
LogP3.23
Rot. Bonds4

About methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate

methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 7158596) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID7158596
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Namemethyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)n1-c1ccc(C)cc1)S[C@@H](C)C2
InChIInChI=1S/C18H20N2O3S2/c1-10-5-7-13(8-6-10)20-16(21)15-14(9-11(2)24-15)19-18(20)25-12(3)17(22)23-4/h5-8,11-12H,9H2,1-4H3/t11-,12+/m0/s1
InChIKeyFPOFZMYASHQOJC-NWDGAFQWSA-N
XLogP3.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158713
methyl (2R)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158637
ethyl (2S)-2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158585
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
methyl (2S)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158634
methyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158480
ethyl (2R)-2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158539
ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158540
ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940974
ethyl (2R)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940973
N-(4-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4087465
N-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (CID 7158596) is methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nc2c(c(=O)n1-c1ccc(C)cc1)S[C@@H](C)C2.
What is the InChIKey of methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is FPOFZMYASHQOJC-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-10-5-7-13(8-6-10)20-16(21)15-14(9-11(2)24-15)19-18(20)25-12(3)17(22)23-4/h5-8,11-12H,9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 376.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7158596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).