butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate

C23H21N3O4S — CID 2158492

IUPACbutyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
InChIInChI=1S/C23H21N3O4S/c1-3-4-12-30-23(29)15-7-9-16(10-8-15)24-20(27)18-13-17-21(31-18)25-19-14(2)6-5-11-26(19)22(17)28/h5-11,13H,3-4,12H2,1-2H3,(H,24,27)
InChIKeyVHFPCHCXPFXUBV-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.43
Rot. Bonds6

About butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate

butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate (PubChem CID 2158492) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
PubChem CID2158492
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namebutyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
InChIInChI=1S/C23H21N3O4S/c1-3-4-12-30-23(29)15-7-9-16(10-8-15)24-20(27)18-13-17-21(31-18)25-19-14(2)6-5-11-26(19)22(17)28/h5-11,13H,3-4,12H2,1-2H3,(H,24,27)
InChIKeyVHFPCHCXPFXUBV-UHFFFAOYSA-N
XLogP4.43
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158466
dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
CID 4169560
10-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158497
N-[(4-methoxyphenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 1251337
10-methyl-2-oxo-N-(pyridin-3-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158455
10-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818880
10-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158427
10-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158450
butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
CID 19164146
N-[2-(cyclohexen-1-yl)ethyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158449
butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
CID 42157480
ethyl (3R)-1-(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
CID 2158475

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate (CID 2158492) is butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1.
What is the InChIKey of butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
The InChIKey is VHFPCHCXPFXUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-4-12-30-23(29)15-7-9-16(10-8-15)24-20(27)18-13-17-21(31-18)25-19-14(2)6-5-11-26(19)22(17)28/h5-11,13H,3-4,12H2,1-2H3,(H,24,27).
What are the key properties of butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate has a molecular weight of 435.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate is sourced from PubChem (CID 2158492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).