[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate

C18H24N2O3S — CID 7199265

IUPAC[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
SMILESCC[C@H](C)OC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C18H24N2O3S/c1-5-11(3)23-18(22)12(4)20-9-19-16-15(17(20)21)13-7-6-10(2)8-14(13)24-16/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyGZLRJEGUUZGAPS-GRYCIOLGSA-N
MW348.47 g/mol
LogP3.49
Rot. Bonds4

About [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate

[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 7199265) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID7199265
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
SMILESCC[C@H](C)OC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C18H24N2O3S/c1-5-11(3)23-18(22)12(4)20-9-19-16-15(17(20)21)13-7-6-10(2)8-14(13)24-16/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyGZLRJEGUUZGAPS-GRYCIOLGSA-N
XLogP3.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 731231
2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate
CID 2791813
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanehydrazide
CID 734650
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
CID 821994
N-(2-ethoxyphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638716
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7710882
(2S)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7710879
N-[(2S)-butan-2-yl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7575117
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368
3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 4132843
(2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 7730249

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate (CID 7199265) is [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate is CC[C@H](C)OC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3.
What is the InChIKey of [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is GZLRJEGUUZGAPS-GRYCIOLGSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-5-11(3)23-18(22)12(4)20-9-19-16-15(17(20)21)13-7-6-10(2)8-14(13)24-16/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 348.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 7199265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).