[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

C22H19ClN4O4S — CID 46814353

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H19ClN4O4S/c23-13-7-5-12(6-8-13)20-26-17(31-27-20)11-30-18(28)10-9-16-24-21(29)19-14-3-1-2-4-15(14)32-22(19)25-16/h5-8H,1-4,9-11H2,(H,24,25,29)
InChIKeyQUSOTKOYHRTYRE-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.24
Rot. Bonds6

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 46814353) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID46814353
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H19ClN4O4S/c23-13-7-5-12(6-8-13)20-26-17(31-27-20)11-30-18(28)10-9-16-24-21(29)19-14-3-1-2-4-15(14)32-22(19)25-16/h5-8H,1-4,9-11H2,(H,24,25,29)
InChIKeyQUSOTKOYHRTYRE-UHFFFAOYSA-N
XLogP4.24
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966171
pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966176
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 7536353
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 41436534
[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7151624
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8536785
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 46814353) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is QUSOTKOYHRTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c23-13-7-5-12(6-8-13)20-26-17(31-27-20)11-30-18(28)10-9-16-24-21(29)19-14-3-1-2-4-15(14)32-22(19)25-16/h5-8H,1-4,9-11H2,(H,24,25,29).
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 470.94 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 46814353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).