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

C19H26N2O3S — CID 7950871

IUPAC[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate
SMILESC[C@@H]1CCc2c(sc3nc([C@@H](C)OC(=O)CC(C)(C)C)[nH]c(=O)c23)C1
InChIInChI=1S/C19H26N2O3S/c1-10-6-7-12-13(8-10)25-18-15(12)17(23)20-16(21-18)11(2)24-14(22)9-19(3,4)5/h10-11H,6-9H2,1-5H3,(H,20,21,23)/t10-,11-/m1/s1
InChIKeyZUIOWPASCKQZAP-GHMZBOCLSA-N
MW362.50 g/mol
LogP4.15
Rot. Bonds3

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

[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate (PubChem CID 7950871) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate
PubChem CID7950871
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate
SMILESC[C@@H]1CCc2c(sc3nc([C@@H](C)OC(=O)CC(C)(C)C)[nH]c(=O)c23)C1
InChIInChI=1S/C19H26N2O3S/c1-10-6-7-12-13(8-10)25-18-15(12)17(23)20-16(21-18)11(2)24-14(22)9-19(3,4)5/h10-11H,6-9H2,1-5H3,(H,20,21,23)/t10-,11-/m1/s1
InChIKeyZUIOWPASCKQZAP-GHMZBOCLSA-N
XLogP4.15
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate
CID 7766123
cis-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11919558
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate
CID 8759994
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-methyl-2-phenylpropanoate
CID 7790109
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727781
1-O-ethyl 4-O-[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (E)-but-2-enedioate
CID 7766518
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783797
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-(furan-2-yl)propanoate
CID 7839164
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7539380
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate
CID 7932717
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate?
The IUPAC name of [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate (CID 7950871) is [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate is C[C@@H]1CCc2c(sc3nc([C@@H](C)OC(=O)CC(C)(C)C)[nH]c(=O)c23)C1.
What is the InChIKey of [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate?
The InChIKey is ZUIOWPASCKQZAP-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-10-6-7-12-13(8-10)25-18-15(12)17(23)20-16(21-18)11(2)24-14(22)9-19(3,4)5/h10-11H,6-9H2,1-5H3,(H,20,21,23)/t10-,11-/m1/s1.
What are the key properties of [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate?
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate has a molecular weight of 362.50 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).