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

C18H16N4O2S2 — CID 55578168

IUPAC7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3ncn(Cc4noc(-c5ccsc5)n4)c(=O)c23)C1
InChIInChI=1S/C18H16N4O2S2/c1-10-2-3-12-13(6-10)26-17-15(12)18(23)22(9-19-17)7-14-20-16(24-21-14)11-4-5-25-8-11/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyVZTLXURDBATTGA-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.74
Rot. Bonds3

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

7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 55578168) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID55578168
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3ncn(Cc4noc(-c5ccsc5)n4)c(=O)c23)C1
InChIInChI=1S/C18H16N4O2S2/c1-10-2-3-12-13(6-10)26-17-15(12)18(23)22(9-19-17)7-14-20-16(24-21-14)11-4-5-25-8-11/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyVZTLXURDBATTGA-UHFFFAOYSA-N
XLogP3.74
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)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
(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
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-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
(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-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(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
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7703434

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 55578168) is 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3ncn(Cc4noc(-c5ccsc5)n4)c(=O)c23)C1.
What is the InChIKey of 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VZTLXURDBATTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-10-2-3-12-13(6-10)26-17-15(12)18(23)22(9-19-17)7-14-20-16(24-21-14)11-4-5-25-8-11/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 384.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55578168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).