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

C24H22N2O6S — CID 2404243

IUPAC[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)ccc12
InChIInChI=1S/C24H22N2O6S/c1-12-3-5-16-18(7-12)33-24-22(16)23(29)25-19(26-24)10-31-21(28)11-30-14-4-6-15-13(2)8-20(27)32-17(15)9-14/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H,25,26,29)/t12-/m0/s1
InChIKeyCEPWKLMTENGCFR-LBPRGKRZSA-N
MW466.52 g/mol
LogP3.65
Rot. Bonds5

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

[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2404243) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2404243
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)ccc12
InChIInChI=1S/C24H22N2O6S/c1-12-3-5-16-18(7-12)33-24-22(16)23(29)25-19(26-24)10-31-21(28)11-30-14-4-6-15-13(2)8-20(27)32-17(15)9-14/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H,25,26,29)/t12-/m0/s1
InChIKeyCEPWKLMTENGCFR-LBPRGKRZSA-N
XLogP3.65
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8006868
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate
CID 9474802
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380883
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 7506902
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate
CID 9380630
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate
CID 2421433
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-phenoxyacetate
CID 7506214
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 3895761
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 3905355
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 25403112
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3492795
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate
CID 3389981

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2404243) is [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)ccc12.
What is the InChIKey of [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is CEPWKLMTENGCFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-12-3-5-16-18(7-12)33-24-22(16)23(29)25-19(26-24)10-31-21(28)11-30-14-4-6-15-13(2)8-20(27)32-17(15)9-14/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H,25,26,29)/t12-/m0/s1.
What are the key properties of [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 466.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2404243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).