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

C20H20N2O3S — CID 7729614

IUPACmethyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
InChIInChI=1S/C20H20N2O3S/c1-12-6-7-15-16(8-12)26-18-17(15)19(23)22(11-21-18)10-13-4-3-5-14(9-13)20(24)25-2/h3-5,9,11-12H,6-8,10H2,1-2H3/t12-/m1/s1
InChIKeyFSCFABVWVFAWBX-GFCCVEGCSA-N
MW368.46 g/mol
LogP3.42
Rot. Bonds3

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

methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 7729614) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID7729614
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
InChIInChI=1S/C20H20N2O3S/c1-12-6-7-15-16(8-12)26-18-17(15)19(23)22(11-21-18)10-13-4-3-5-14(9-13)20(24)25-2/h3-5,9,11-12H,6-8,10H2,1-2H3/t12-/m1/s1
InChIKeyFSCFABVWVFAWBX-GFCCVEGCSA-N
XLogP3.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
(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
(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 44640361
N-(2,6-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151767
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 46817887
7-methyl-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46817837

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 7729614) is methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1.
What is the InChIKey of methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is FSCFABVWVFAWBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-6-7-15-16(8-12)26-18-17(15)19(23)22(11-21-18)10-13-4-3-5-14(9-13)20(24)25-2/h3-5,9,11-12H,6-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 7729614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).