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

C21H22N2O4S — CID 9474802

IUPAC[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1C
InChIInChI=1S/C21H22N2O4S/c1-11-4-7-14-16(8-11)28-20-18(14)19(24)22-17(23-20)10-27-21(25)13-6-5-12(2)15(9-13)26-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,22,23,24)/t11-/m0/s1
InChIKeyMZOVOKDYDMZRPP-NSHDSACASA-N
MW398.48 g/mol
LogP3.78
Rot. Bonds4

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

[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate (PubChem CID 9474802) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 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 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate
PubChem CID9474802
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1C
InChIInChI=1S/C21H22N2O4S/c1-11-4-7-14-16(8-11)28-20-18(14)19(24)22-17(23-20)10-27-21(25)13-6-5-12(2)15(9-13)26-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,22,23,24)/t11-/m0/s1
InChIKeyMZOVOKDYDMZRPP-NSHDSACASA-N
XLogP3.78
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
[(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
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3492795
[(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
[(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 2-benzoylbenzoate
CID 3895761
[(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
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate
CID 3389981
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
[(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
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635

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 3-methoxy-4-methylbenzoate?
The IUPAC name of [(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) is [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate.
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 3-methoxy-4-methylbenzoate?
The canonical SMILES for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate is COc1cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1C.
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 3-methoxy-4-methylbenzoate?
The InChIKey is MZOVOKDYDMZRPP-NSHDSACASA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-11-4-7-14-16(8-11)28-20-18(14)19(24)22-17(23-20)10-27-21(25)13-6-5-12(2)15(9-13)26-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,22,23,24)/t11-/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 3-methoxy-4-methylbenzoate?
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 9474802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).