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

C24H26N4O2S2 — CID 24577744

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1nnc(CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC(C)C4)o1
InChIInChI=1S/C24H26N4O2S2/c1-3-19-26-27-20(30-19)14-31-24-25-22-21(17-10-9-15(2)13-18(17)32-22)23(29)28(24)12-11-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyICOLWIJPRHDJFB-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.06
Rot. Bonds7

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

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24577744) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24577744
Molecular FormulaC24H26N4O2S2
Molecular Weight466.63 g/mol
Exact Mass466.15
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1nnc(CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC(C)C4)o1
InChIInChI=1S/C24H26N4O2S2/c1-3-19-26-27-20(30-19)14-31-24-25-22-21(17-10-9-15(2)13-18(17)32-22)23(29)28(24)12-11-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyICOLWIJPRHDJFB-UHFFFAOYSA-N
XLogP5.06
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[(7R)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2580803
(2R)-N-carbamoyl-2-[[(7S)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2580775
2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 8004752
2-[(3-benzyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4692103
(7S)-3-ethyl-7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27713659
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577370
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3438190
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46529966
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46810746
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24577744) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1nnc(CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC(C)C4)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ICOLWIJPRHDJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-3-19-26-27-20(30-19)14-31-24-25-22-21(17-10-9-15(2)13-18(17)32-22)23(29)28(24)12-11-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3.
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 466.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24577744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).