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

C21H20N2O4S — CID 7932717

IUPAC[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate
SMILESC[C@H]1CCc2c(sc3nc([C@@H](C)OC(=O)c4ccc(C=O)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H20N2O4S/c1-11-3-8-15-16(9-11)28-20-17(15)19(25)22-18(23-20)12(2)27-21(26)14-6-4-13(10-24)5-7-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23,25)/t11-,12+/m0/s1
InChIKeyAKZPHADIHICRIN-NWDGAFQWSA-N
MW396.47 g/mol
LogP3.84
Rot. Bonds4

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

[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate (PubChem CID 7932717) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate
PubChem CID7932717
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate
SMILESC[C@H]1CCc2c(sc3nc([C@@H](C)OC(=O)c4ccc(C=O)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H20N2O4S/c1-11-3-8-15-16(9-11)28-20-17(15)19(25)22-18(23-20)12(2)27-21(26)14-6-4-13(10-24)5-7-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23,25)/t11-,12+/m0/s1
InChIKeyAKZPHADIHICRIN-NWDGAFQWSA-N
XLogP3.84
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate with MolForge

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Related Compounds

[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-nitrobenzoate
CID 7766370
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate
CID 7932936
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate
CID 7932770
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-methylsulfanylbenzoate
CID 7983503
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate
CID 8759994
cis-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11919558
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7539380
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate
CID 7950871
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 5-nitrofuran-2-carboxylate
CID 9144324
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-methyl-2-phenylpropanoate
CID 7790109
1-O-ethyl 4-O-[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (E)-but-2-enedioate
CID 7766518
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate
CID 7766123

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate?
The IUPAC name of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate (CID 7932717) is [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate.
What is the SMILES notation for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate?
The canonical SMILES for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate is C[C@H]1CCc2c(sc3nc([C@@H](C)OC(=O)c4ccc(C=O)cc4)[nH]c(=O)c23)C1.
What is the InChIKey of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate?
The InChIKey is AKZPHADIHICRIN-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-11-3-8-15-16(9-11)28-20-17(15)19(25)22-18(23-20)12(2)27-21(26)14-6-4-13(10-24)5-7-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23,25)/t11-,12+/m0/s1.
What are the key properties of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate?
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate has a molecular weight of 396.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate is sourced from PubChem (CID 7932717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).