methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate

C22H24N2O4S2 — CID 3847044

IUPACmethyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C(C)C)OC3
InChIInChI=1S/C22H24N2O4S2/c1-12(2)16-9-15-17(10-28-16)30-20-19(15)21(26)24(14-7-5-13(3)6-8-14)22(23-20)29-11-18(25)27-4/h5-8,12,16H,9-11H2,1-4H3
InChIKeyOXMXHQXRPYRIIV-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate

methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (PubChem CID 3847044) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
PubChem CID3847044
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Namemethyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C(C)C)OC3
InChIInChI=1S/C22H24N2O4S2/c1-12(2)16-9-15-17(10-28-16)30-20-19(15)21(26)24(14-7-5-13(3)6-8-14)22(23-20)29-11-18(25)27-4/h5-8,12,16H,9-11H2,1-4H3
InChIKeyOXMXHQXRPYRIIV-UHFFFAOYSA-N
XLogP4.12
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Diethyl 3-methyl-5-(2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 2155204
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
3-benzyl-6-ethyl-6-methyl-2-((2-methylallyl)thio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3760518
3-Benzyl-6-ethyl-6-methyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-o ne
CID 3804419
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100
3-(3-Bromophenyl)-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-D]pyrimidin-4-one
CID 15991303
6-ethyl-6-methyl-3-(4-methylphenyl)-2-(methylthio)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 15991289
pentyl [(3-benzyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1818890
3-(4-methoxyphenyl)-2-[(3-methylbutyl)sulfanyl]-6-(propan-2-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 3310628
Pentyl 2-[(6-ethyl-6-methyl-4-oxo-3-phenyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-yl)sulfanyl]acetate
CID 3761736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (CID 3847044) is methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C(C)C)OC3.
What is the InChIKey of methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
The InChIKey is OXMXHQXRPYRIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-12(2)16-9-15-17(10-28-16)30-20-19(15)21(26)24(14-7-5-13(3)6-8-14)22(23-20)29-11-18(25)27-4/h5-8,12,16H,9-11H2,1-4H3.
What are the key properties of methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate has a molecular weight of 444.58 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3847044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).