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

C21H23N3O3S — CID 16672341

IUPAC3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3ncn(C4CCN(C(=O)c5ccco5)CC4)c(=O)c23)C1
InChIInChI=1S/C21H23N3O3S/c1-13-4-5-15-17(11-13)28-19-18(15)21(26)24(12-22-19)14-6-8-23(9-7-14)20(25)16-3-2-10-27-16/h2-3,10,12-14H,4-9,11H2,1H3
InChIKeyHIMWACGOLUAVQJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.65
Rot. Bonds2

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

3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 16672341) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID16672341
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3ncn(C4CCN(C(=O)c5ccco5)CC4)c(=O)c23)C1
InChIInChI=1S/C21H23N3O3S/c1-13-4-5-15-17(11-13)28-19-18(15)21(26)24(12-22-19)14-6-8-23(9-7-14)20(25)16-3-2-10-27-16/h2-3,10,12-14H,4-9,11H2,1H3
InChIKeyHIMWACGOLUAVQJ-UHFFFAOYSA-N
XLogP3.65
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(furan-2-carbonyl)piperidin-4-yl]-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-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92584353
(7R)-7-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51494328
(7R)-2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463661
(7S)-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463659
2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46444665
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(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
N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide
CID 42271284
(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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 16672341) is 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3ncn(C4CCN(C(=O)c5ccco5)CC4)c(=O)c23)C1.
What is the InChIKey of 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HIMWACGOLUAVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-4-5-15-17(11-13)28-19-18(15)21(26)24(12-22-19)14-6-8-23(9-7-14)20(25)16-3-2-10-27-16/h2-3,10,12-14H,4-9,11H2,1H3.
What are the key properties of 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16672341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).