ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

C27H29N3O5S — CID 23100773

IUPACethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1
InChIInChI=1S/C27H29N3O5S/c1-4-33-23-15-21(16-24(17-23)34-5-2)25(31)29-27(36)30(18-19-11-13-28-14-12-19)22-9-7-20(8-10-22)26(32)35-6-3/h7-17H,4-6,18H2,1-3H3,(H,29,31,36)
InChIKeyZOKDMQZIWTYODC-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.78
Rot. Bonds10

About ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 23100773) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID23100773
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Nameethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1
InChIInChI=1S/C27H29N3O5S/c1-4-33-23-15-21(16-24(17-23)34-5-2)25(31)29-27(36)30(18-19-11-13-28-14-12-19)22-9-7-20(8-10-22)26(32)35-6-3/h7-17H,4-6,18H2,1-3H3,(H,29,31,36)
InChIKeyZOKDMQZIWTYODC-UHFFFAOYSA-N
XLogP4.78
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (CID 23100773) is ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1.
What is the InChIKey of ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is ZOKDMQZIWTYODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-33-23-15-21(16-24(17-23)34-5-2)25(31)29-27(36)30(18-19-11-13-28-14-12-19)22-9-7-20(8-10-22)26(32)35-6-3/h7-17H,4-6,18H2,1-3H3,(H,29,31,36).
What are the key properties of ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 507.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 23100773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).