ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate

C20H23ClN2O5S — CID 100666887

IUPACethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCc2ccc(OC)c(OC)c2OC)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-5-28-19(24)14-10-13(7-8-15(14)21)23-20(29)22-11-12-6-9-16(25-2)18(27-4)17(12)26-3/h6-10H,5,11H2,1-4H3,(H2,22,23,29)
InChIKeyGUGVFYYPTSNBNM-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate

ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100666887) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
PubChem CID100666887
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCc2ccc(OC)c(OC)c2OC)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-5-28-19(24)14-10-13(7-8-15(14)21)23-20(29)22-11-12-6-9-16(25-2)18(27-4)17(12)26-3/h6-10H,5,11H2,1-4H3,(H2,22,23,29)
InChIKeyGUGVFYYPTSNBNM-UHFFFAOYSA-N
XLogP4.03
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666572
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
CID 38012801
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
methyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoate
CID 38236695
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate (CID 100666887) is ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)NCc2ccc(OC)c(OC)c2OC)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is GUGVFYYPTSNBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-5-28-19(24)14-10-13(7-8-15(14)21)23-20(29)22-11-12-6-9-16(25-2)18(27-4)17(12)26-3/h6-10H,5,11H2,1-4H3,(H2,22,23,29).
What are the key properties of ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate?
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 438.93 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100666887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).