[(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

C23H26N2O3S — CID 7790109

IUPAC[(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
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)C(C)(C)c4ccccc4)[nH]c(=O)c23)C1
InChIInChI=1S/C23H26N2O3S/c1-13-10-11-16-17(12-13)29-21-18(16)20(26)24-19(25-21)14(2)28-22(27)23(3,4)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,24,25,26)/t13-,14-/m0/s1
InChIKeyXKNSOUARCWVIQI-KBPBESRZSA-N
MW410.54 g/mol
LogP4.69
Rot. Bonds4

About [(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

[(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 (PubChem CID 7790109) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7790109
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[(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
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)C(C)(C)c4ccccc4)[nH]c(=O)c23)C1
InChIInChI=1S/C23H26N2O3S/c1-13-10-11-16-17(12-13)29-21-18(16)20(26)24-19(25-21)14(2)28-22(27)23(3,4)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,24,25,26)/t13-,14-/m0/s1
InChIKeyXKNSOUARCWVIQI-KBPBESRZSA-N
XLogP4.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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

[(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
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-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-methylsulfanylbenzoate
CID 7983503
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate
CID 7932936
[(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
[(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
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate
CID 7932770
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-nitrobenzoate
CID 7766370
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)C(C)(C)c4ccccc4)[nH]c(=O)c23)C1.
What is the InChIKey of [(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?
The InChIKey is XKNSOUARCWVIQI-KBPBESRZSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-13-10-11-16-17(12-13)29-21-18(16)20(26)24-19(25-21)14(2)28-22(27)23(3,4)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,24,25,26)/t13-,14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7790109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).