[(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

C27H27N3O3S — CID 25403112

IUPAC[(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
SMILESC[C@@H]1CCc2c(sc3nc(COC(=O)c4c5c(nc6ccccc46)CC[C@H](C)C5)[nH]c(=O)c23)C1
InChIInChI=1S/C27H27N3O3S/c1-14-8-10-20-18(11-14)23(16-5-3-4-6-19(16)28-20)27(32)33-13-22-29-25(31)24-17-9-7-15(2)12-21(17)34-26(24)30-22/h3-6,14-15H,7-13H2,1-2H3,(H,29,30,31)/t14-,15+/m0/s1
InChIKeyLPKYUWHVYPRSQK-LSDHHAIUSA-N
MW473.60 g/mol
LogP5.14
Rot. Bonds3

About [(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

[(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 (PubChem CID 25403112) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25403112
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[(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
SMILESC[C@@H]1CCc2c(sc3nc(COC(=O)c4c5c(nc6ccccc46)CC[C@H](C)C5)[nH]c(=O)c23)C1
InChIInChI=1S/C27H27N3O3S/c1-14-8-10-20-18(11-14)23(16-5-3-4-6-19(16)28-20)27(32)33-13-22-29-25(31)24-17-9-7-15(2)12-21(17)34-26(24)30-22/h3-6,14-15H,7-13H2,1-2H3,(H,29,30,31)/t14-,15+/m0/s1
InChIKeyLPKYUWHVYPRSQK-LSDHHAIUSA-N
XLogP5.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 3895761
[(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
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate
CID 3389981
[(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
methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135785215
[(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
(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
[(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
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3492795
phenacyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2490463
phenacyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4145208

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CCc2c(sc3nc(COC(=O)c4c5c(nc6ccccc46)CC[C@H](C)C5)[nH]c(=O)c23)C1.
What is the InChIKey of [(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?
The InChIKey is LPKYUWHVYPRSQK-LSDHHAIUSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-14-8-10-20-18(11-14)23(16-5-3-4-6-19(16)28-20)27(32)33-13-22-29-25(31)24-17-9-7-15(2)12-21(17)34-26(24)30-22/h3-6,14-15H,7-13H2,1-2H3,(H,29,30,31)/t14-,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.60 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25403112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).