ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate

C24H24N4O4S2 — CID 50769961

IUPACethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2CC(C)C)cc1
InChIInChI=1S/C24H24N4O4S2/c1-4-32-23(31)15-7-9-16(10-8-15)26-18(29)13-33-24-27-19-17-6-5-11-25-21(17)34-20(19)22(30)28(24)12-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,26,29)
InChIKeyWBAFMSHYZWXXAT-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.57
Rot. Bonds8

About ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 50769961) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID50769961
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Nameethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2CC(C)C)cc1
InChIInChI=1S/C24H24N4O4S2/c1-4-32-23(31)15-7-9-16(10-8-15)26-18(29)13-33-24-27-19-17-6-5-11-25-21(17)34-20(19)22(30)28(24)12-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,26,29)
InChIKeyWBAFMSHYZWXXAT-UHFFFAOYSA-N
XLogP4.57
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide
CID 94071429
N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770312
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 50770992
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50769991
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
CID 50760969
N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770971
4-phenacylsulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071609
N-(3-methoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50743119
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate (CID 50769961) is ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2CC(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is WBAFMSHYZWXXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-4-32-23(31)15-7-9-16(10-8-15)26-18(29)13-33-24-27-19-17-6-5-11-25-21(17)34-20(19)22(30)28(24)12-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 496.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 50769961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).