(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H19N3OS2 — CID 38848905

IUPAC(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1nc(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cs1
InChIInChI=1S/C17H19N3OS2/c1-3-14-19-11(8-22-14)7-20-9-18-16-15(17(20)21)12-5-4-10(2)6-13(12)23-16/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyZRMGNCNXFRZLED-JTQLQIEISA-N
MW345.49 g/mol
LogP3.65
Rot. Bonds3

About (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 38848905) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID38848905
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1nc(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cs1
InChIInChI=1S/C17H19N3OS2/c1-3-14-19-11(8-22-14)7-20-9-18-16-15(17(20)21)12-5-4-10(2)6-13(12)23-16/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyZRMGNCNXFRZLED-JTQLQIEISA-N
XLogP3.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8750487
2-[4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 43032702
(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
(7R)-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39733120
4-[(2-propyl-1,3-thiazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112818962
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46529327
(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-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 38848905) is (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1nc(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cs1.
What is the InChIKey of (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZRMGNCNXFRZLED-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-3-14-19-11(8-22-14)7-20-9-18-16-15(17(20)21)12-5-4-10(2)6-13(12)23-16/h8-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 345.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38848905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).