[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate

C17H22N2O3S — CID 731231

IUPAC[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C17H22N2O3S/c1-4-11(3)22-14(20)8-19-9-18-16-15(17(19)21)12-6-5-10(2)7-13(12)23-16/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyKJJCFGQWSZWPHI-WDEREUQCSA-N
MW334.44 g/mol
LogP2.92
Rot. Bonds4

About [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 731231) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
PubChem CID731231
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C17H22N2O3S/c1-4-11(3)22-14(20)8-19-9-18-16-15(17(19)21)12-6-5-10(2)7-13(12)23-16/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyKJJCFGQWSZWPHI-WDEREUQCSA-N
XLogP2.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate 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

3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 4132843
[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
CID 7199265
N-[(2S)-butan-2-yl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7575117
cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404943
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 46817887
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 3429969
N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 8576625
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 18776336
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (CID 731231) is [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is CC[C@@H](C)OC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is KJJCFGQWSZWPHI-WDEREUQCSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-4-11(3)22-14(20)8-19-9-18-16-15(17(19)21)12-6-5-10(2)7-13(12)23-16/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 334.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 731231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).