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

C17H17N3O3S — CID 9380630

IUPAC[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CCc2c(sc3nc(COC(=O)c4ccc[nH]4)[nH]c(=O)c23)C1
InChIInChI=1S/C17H17N3O3S/c1-9-4-5-10-12(7-9)24-16-14(10)15(21)19-13(20-16)8-23-17(22)11-3-2-6-18-11/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,19,20,21)/t9-/m0/s1
InChIKeyZPUALTGUOJCGOM-VIFPVBQESA-N
MW343.41 g/mol
LogP2.79
Rot. Bonds3

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

[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate (PubChem CID 9380630) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 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 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID9380630
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CCc2c(sc3nc(COC(=O)c4ccc[nH]4)[nH]c(=O)c23)C1
InChIInChI=1S/C17H17N3O3S/c1-9-4-5-10-12(7-9)24-16-14(10)15(21)19-13(20-16)8-23-17(22)11-3-2-6-18-11/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,19,20,21)/t9-/m0/s1
InChIKeyZPUALTGUOJCGOM-VIFPVBQESA-N
XLogP2.79
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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 2,6-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-anilinobenzoate
CID 3389981
[(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
[(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
[(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)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636

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 1H-pyrrole-2-carboxylate?
The IUPAC name of [(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) is [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate.
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 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate is C[C@H]1CCc2c(sc3nc(COC(=O)c4ccc[nH]4)[nH]c(=O)c23)C1.
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 1H-pyrrole-2-carboxylate?
The InChIKey is ZPUALTGUOJCGOM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-9-4-5-10-12(7-9)24-16-14(10)15(21)19-13(20-16)8-23-17(22)11-3-2-6-18-11/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,19,20,21)/t9-/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 1H-pyrrole-2-carboxylate?
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 1H-pyrrole-2-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9380630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).