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

C20H21N3O5S2 — CID 3492795

IUPAC(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)c1
InChIInChI=1S/C20H21N3O5S2/c1-11-6-7-14-15(8-11)29-19-17(14)18(24)22-16(23-19)10-28-20(25)12-4-3-5-13(9-12)30(26,27)21-2/h3-5,9,11,21H,6-8,10H2,1-2H3,(H,22,23,24)
InChIKeyRPLIAGXIEULOLN-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.37
Rot. Bonds5

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

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate (PubChem CID 3492795) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
PubChem CID3492795
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)c1
InChIInChI=1S/C20H21N3O5S2/c1-11-6-7-14-15(8-11)29-19-17(14)18(24)22-16(23-19)10-28-20(25)12-4-3-5-13(9-12)30(26,27)21-2/h3-5,9,11,21H,6-8,10H2,1-2H3,(H,22,23,24)
InChIKeyRPLIAGXIEULOLN-UHFFFAOYSA-N
XLogP2.37
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(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 3-methoxy-4-methylbenzoate
CID 9474802
[(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
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate
CID 7506779
[(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
[(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
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
(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

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
The IUPAC name of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate (CID 3492795) is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
The canonical SMILES for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)c1.
What is the InChIKey of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
The InChIKey is RPLIAGXIEULOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-11-6-7-14-15(8-11)29-19-17(14)18(24)22-16(23-19)10-28-20(25)12-4-3-5-13(9-12)30(26,27)21-2/h3-5,9,11,21H,6-8,10H2,1-2H3,(H,22,23,24).
What are the key properties of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate has a molecular weight of 447.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 3492795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).