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

C17H17FN2O3S2 — CID 7158713

IUPACmethyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)S[C@@H](C)C2
InChIInChI=1S/C17H17FN2O3S2/c1-9-8-13-14(24-9)15(21)20(12-6-4-11(18)5-7-12)17(19-13)25-10(2)16(22)23-3/h4-7,9-10H,8H2,1-3H3/t9-,10+/m0/s1
InChIKeyIMSHRLXXZBNGTC-VHSXEESVSA-N
MW380.47 g/mol
LogP3.06
Rot. Bonds4

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

methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 7158713) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID7158713
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Namemethyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)S[C@@H](C)C2
InChIInChI=1S/C17H17FN2O3S2/c1-9-8-13-14(24-9)15(21)20(12-6-4-11(18)5-7-12)17(19-13)25-10(2)16(22)23-3/h4-7,9-10H,8H2,1-3H3/t9-,10+/m0/s1
InChIKeyIMSHRLXXZBNGTC-VHSXEESVSA-N
XLogP3.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (CID 7158713) is methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)S[C@@H](C)C2.
What is the InChIKey of methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is IMSHRLXXZBNGTC-VHSXEESVSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c1-9-8-13-14(24-9)15(21)20(12-6-4-11(18)5-7-12)17(19-13)25-10(2)16(22)23-3/h4-7,9-10H,8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 380.47 g/mol, XLogP of 3.06, 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)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7158713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).