ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate

C27H22ClN3O3S — CID 23100441

IUPACethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C27H22ClN3O3S/c1-2-34-26(33)19-11-13-20(14-12-19)31(17-18-6-5-15-29-16-18)27(35)30-25(32)23-9-3-8-22-21(23)7-4-10-24(22)28/h3-16H,2,17H2,1H3,(H,30,32,35)
InChIKeyUTWDTMIXSGZVNR-UHFFFAOYSA-N
MW504.01 g/mol
LogP5.79
Rot. Bonds6

About ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate

ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 23100441) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
PubChem CID23100441
Molecular FormulaC27H22ClN3O3S
Molecular Weight504.01 g/mol
Exact Mass503.11
IUPAC Nameethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C27H22ClN3O3S/c1-2-34-26(33)19-11-13-20(14-12-19)31(17-18-6-5-15-29-16-18)27(35)30-25(32)23-9-3-8-22-21(23)7-4-10-24(22)28/h3-16H,2,17H2,1H3,(H,30,32,35)
InChIKeyUTWDTMIXSGZVNR-UHFFFAOYSA-N
XLogP5.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21170629
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22781341
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3-propan-2-yloxybenzoyl)carbamothioyl]amino]benzoate
CID 21169280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate (CID 23100441) is ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1.
What is the InChIKey of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is UTWDTMIXSGZVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-2-34-26(33)19-11-13-20(14-12-19)31(17-18-6-5-15-29-16-18)27(35)30-25(32)23-9-3-8-22-21(23)7-4-10-24(22)28/h3-16H,2,17H2,1H3,(H,30,32,35).
What are the key properties of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate?
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 504.01 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 23100441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).