butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate

C24H20ClNO3S — CID 19164365

IUPACbutyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc3ccc4ccccc4c3c2Cl)cc1
InChIInChI=1S/C24H20ClNO3S/c1-2-3-14-29-24(28)16-8-11-17(12-9-16)26-23(27)22-21(25)20-18-7-5-4-6-15(18)10-13-19(20)30-22/h4-13H,2-3,14H2,1H3,(H,26,27)
InChIKeyZDRRZCWDZDWCFA-UHFFFAOYSA-N
MW437.95 g/mol
LogP6.92
Rot. Bonds6

About butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate

butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate (PubChem CID 19164365) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate
PubChem CID19164365
Molecular FormulaC24H20ClNO3S
Molecular Weight437.95 g/mol
Exact Mass437.09
IUPAC Namebutyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc3ccc4ccccc4c3c2Cl)cc1
InChIInChI=1S/C24H20ClNO3S/c1-2-3-14-29-24(28)16-8-11-17(12-9-16)26-23(27)22-21(25)20-18-7-5-4-6-15(18)10-13-19(20)30-22/h4-13H,2-3,14H2,1H3,(H,26,27)
InChIKeyZDRRZCWDZDWCFA-UHFFFAOYSA-N
XLogP6.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342
1-chloro-N-(4-sulfamoylphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164356
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
CID 17109024
butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
CID 19171011
1-chloro-N-(2,3-dichlorophenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164355
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate (CID 19164365) is butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2sc3ccc4ccccc4c3c2Cl)cc1.
What is the InChIKey of butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate?
The InChIKey is ZDRRZCWDZDWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c1-2-3-14-29-24(28)16-8-11-17(12-9-16)26-23(27)22-21(25)20-18-7-5-4-6-15(18)10-13-19(20)30-22/h4-13H,2-3,14H2,1H3,(H,26,27).
What are the key properties of butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate?
butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate has a molecular weight of 437.95 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 19164365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).