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

C24H23N3O4S — CID 34095775

IUPAC[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1ccc(-c2nc(COC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)co2)cc1
InChIInChI=1S/C24H23N3O4S/c1-15-6-8-16(9-7-15)22-26-17(13-31-22)12-30-20(28)10-11-27-14-25-23-21(24(27)29)18-4-2-3-5-19(18)32-23/h6-9,13-14H,2-5,10-12H2,1H3
InChIKeyRKKOORVHHHHRAA-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.43
Rot. Bonds6

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

[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 34095775) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID34095775
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1ccc(-c2nc(COC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)co2)cc1
InChIInChI=1S/C24H23N3O4S/c1-15-6-8-16(9-7-15)22-26-17(13-31-22)12-30-20(28)10-11-27-14-25-23-21(24(27)29)18-4-2-3-5-19(18)32-23/h6-9,13-14H,2-5,10-12H2,1H3
InChIKeyRKKOORVHHHHRAA-UHFFFAOYSA-N
XLogP4.43
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
11-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38849760
[2-oxo-2-(propylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984048
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27007935
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26983927
(5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 37179033
3-[2-(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 1075277
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55919008
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984005
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 34095775) is [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is Cc1ccc(-c2nc(COC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)co2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is RKKOORVHHHHRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-6-8-16(9-7-15)22-26-17(13-31-22)12-30-20(28)10-11-27-14-25-23-21(24(27)29)18-4-2-3-5-19(18)32-23/h6-9,13-14H,2-5,10-12H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 449.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 34095775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).