ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate

C22H26N2O4S — CID 3315570

IUPACethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-28-21(25)15-7-10-17(11-8-15)23-22(29)24-13-5-6-18(24)16-9-12-19(26-2)20(14-16)27-3/h7-12,14,18H,4-6,13H2,1-3H3,(H,23,29)
InChIKeyXOWVHVMZZWQGBH-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.41
Rot. Bonds6

About ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate

ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate (PubChem CID 3315570) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate
PubChem CID3315570
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nameethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-28-21(25)15-7-10-17(11-8-15)23-22(29)24-13-5-6-18(24)16-9-12-19(26-2)20(14-16)27-3/h7-12,14,18H,4-6,13H2,1-3H3,(H,23,29)
InChIKeyXOWVHVMZZWQGBH-UHFFFAOYSA-N
XLogP4.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate (CID 3315570) is ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate?
The InChIKey is XOWVHVMZZWQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-28-21(25)15-7-10-17(11-8-15)23-22(29)24-13-5-6-18(24)16-9-12-19(26-2)20(14-16)27-3/h7-12,14,18H,4-6,13H2,1-3H3,(H,23,29).
What are the key properties of ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate?
ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate has a molecular weight of 414.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 3315570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).