ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate

C23H25N3O4S2 — CID 4243539

IUPACethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCN(C)C3)C(C)=O
InChIInChI=1S/C23H25N3O4S2/c1-5-30-22(29)19(14(3)27)32-23-24-20-18(16-9-10-25(4)12-17(16)31-20)21(28)26(23)15-8-6-7-13(2)11-15/h6-8,11,19H,5,9-10,12H2,1-4H3
InChIKeyPOPHYSRKXQYNAL-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate

ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate (PubChem CID 4243539) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate
PubChem CID4243539
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Nameethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCN(C)C3)C(C)=O
InChIInChI=1S/C23H25N3O4S2/c1-5-30-22(29)19(14(3)27)32-23-24-20-18(16-9-10-25(4)12-17(16)31-20)21(28)26(23)15-8-6-7-13(2)11-15/h6-8,11,19H,5,9-10,12H2,1-4H3
InChIKeyPOPHYSRKXQYNAL-UHFFFAOYSA-N
XLogP3.36
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849328
methyl (2R)-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoate
CID 1418227
ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate
CID 3813008
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18849358
4-(3-chlorophenyl)-11-methyl-5-(2-phenoxyethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4026547
5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2012002
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4320097
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591
4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 9407630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate (CID 4243539) is ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCN(C)C3)C(C)=O.
What is the InChIKey of ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is POPHYSRKXQYNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-5-30-22(29)19(14(3)27)32-23-24-20-18(16-9-10-25(4)12-17(16)31-20)21(28)26(23)15-8-6-7-13(2)11-15/h6-8,11,19H,5,9-10,12H2,1-4H3.
What are the key properties of ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 471.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 4243539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).