ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

C24H23N3O4S — CID 22782395

IUPACethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23N3O4S/c1-3-31-23(29)19-4-8-20(9-5-19)27(16-17-12-14-25-15-13-17)24(32)26-22(28)18-6-10-21(30-2)11-7-18/h4-15H,3,16H2,1-2H3,(H,26,28,32)
InChIKeyATQROHZXNMHAFA-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.99
Rot. Bonds7

About ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 22782395) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID22782395
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Nameethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23N3O4S/c1-3-31-23(29)19-4-8-20(9-5-19)27(16-17-12-14-25-15-13-17)24(32)26-22(28)18-6-10-21(30-2)11-7-18/h4-15H,3,16H2,1-2H3,(H,26,28,32)
InChIKeyATQROHZXNMHAFA-UHFFFAOYSA-N
XLogP3.99
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate
CID 58424922
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (CID 22782395) is ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is ATQROHZXNMHAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-31-23(29)19-4-8-20(9-5-19)27(16-17-12-14-25-15-13-17)24(32)26-22(28)18-6-10-21(30-2)11-7-18/h4-15H,3,16H2,1-2H3,(H,26,28,32).
What are the key properties of ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 22782395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).