ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate

C20H20Cl3N3O4S — CID 92844247

IUPACethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H20Cl3N3O4S/c1-3-30-17(28)12-8-10-13(11-9-12)24-19(31)26-18(20(21,22)23)25-16(27)14-6-4-5-7-15(14)29-2/h4-11,18H,3H2,1-2H3,(H,25,27)(H2,24,26,31)/t18-/m1/s1
InChIKeyPCNRERDLFIYHAC-GOSISDBHSA-N
MW504.82 g/mol
LogP4.28
Rot. Bonds7

About ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate

ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 92844247) has the molecular formula C20H20Cl3N3O4S and a molecular weight of 504.82 g/mol. Its IUPAC name is ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID92844247
Molecular FormulaC20H20Cl3N3O4S
Molecular Weight504.82 g/mol
Exact Mass503.02
IUPAC Nameethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H20Cl3N3O4S/c1-3-30-17(28)12-8-10-13(11-9-12)24-19(31)26-18(20(21,22)23)25-16(27)14-6-4-5-7-15(14)29-2/h4-11,18H,3H2,1-2H3,(H,25,27)(H2,24,26,31)/t18-/m1/s1
InChIKeyPCNRERDLFIYHAC-GOSISDBHSA-N
XLogP4.28
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.82
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate (CID 92844247) is ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is PCNRERDLFIYHAC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20Cl3N3O4S/c1-3-30-17(28)12-8-10-13(11-9-12)24-19(31)26-18(20(21,22)23)25-16(27)14-6-4-5-7-15(14)29-2/h4-11,18H,3H2,1-2H3,(H,25,27)(H2,24,26,31)/t18-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 504.82 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 92844247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).