ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C27H26ClN3O4S — CID 2135642

IUPACethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3Cc2cc(C)ccc2C)C1
InChIInChI=1S/C27H26ClN3O4S/c1-4-35-27(34)29-12-11-21-22(15-29)36-25-23(21)24(32)31(20-9-7-19(28)8-10-20)26(33)30(25)14-18-13-16(2)5-6-17(18)3/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyLCGXGAZHTUCOOY-UHFFFAOYSA-N
MW524.04 g/mol
LogP5.05
Rot. Bonds4

About ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 2135642) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID2135642
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3Cc2cc(C)ccc2C)C1
InChIInChI=1S/C27H26ClN3O4S/c1-4-35-27(34)29-12-11-21-22(15-29)36-25-23(21)24(32)31(20-9-7-19(28)8-10-20)26(33)30(25)14-18-13-16(2)5-6-17(18)3/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyLCGXGAZHTUCOOY-UHFFFAOYSA-N
XLogP5.05
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 2135642) is ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3Cc2cc(C)ccc2C)C1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is LCGXGAZHTUCOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-4-35-27(34)29-12-11-21-22(15-29)36-25-23(21)24(32)31(20-9-7-19(28)8-10-20)26(33)30(25)14-18-13-16(2)5-6-17(18)3/h5-10,13H,4,11-12,14-15H2,1-3H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 524.04 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 2135642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).