ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C18H17Cl2N3O3S — CID 4315911

IUPACethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)c(Cl)c2)N3)C1
InChIInChI=1S/C18H17Cl2N3O3S/c1-2-26-18(25)23-6-5-10-13(8-23)27-17-14(10)16(24)21-15(22-17)9-3-4-11(19)12(20)7-9/h3-4,7,15,22H,2,5-6,8H2,1H3,(H,21,24)
InChIKeyGCJRJHWQKTYBBW-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.42
Rot. Bonds2

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

ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 4315911) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID4315911
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Nameethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)c(Cl)c2)N3)C1
InChIInChI=1S/C18H17Cl2N3O3S/c1-2-26-18(25)23-6-5-10-13(8-23)27-17-14(10)16(24)21-15(22-17)9-3-4-11(19)12(20)7-9/h3-4,7,15,22H,2,5-6,8H2,1H3,(H,21,24)
InChIKeyGCJRJHWQKTYBBW-UHFFFAOYSA-N
XLogP4.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(3,4-dichlorophenyl)-3-oxo-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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Related Compounds

ethyl (5S)-5-(4-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7270385
ethyl (5S)-5-(2,6-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40796456
ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3716515
ethyl (5R)-3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7106047
ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3306365
ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874542
ethyl (5S)-5-[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 98280523
ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3761572
ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874487
ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 4585167
ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874530
ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7281109

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 4315911) is ethyl 5-(3,4-dichlorophenyl)-3-oxo-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 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dichlorophenyl)-3-oxo-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)NC(c2ccc(Cl)c(Cl)c2)N3)C1.
What is the InChIKey of ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is GCJRJHWQKTYBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-2-26-18(25)23-6-5-10-13(8-23)27-17-14(10)16(24)21-15(22-17)9-3-4-11(19)12(20)7-9/h3-4,7,15,22H,2,5-6,8H2,1H3,(H,21,24).
What are the key properties of ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 426.33 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 4315911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).