ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate

C19H27N3O6S — CID 3570098

IUPACethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H27N3O6S/c1-5-28-16(23)7-8-20-19(29)22-10-6-9-21(22)18(24)13-11-14(25-2)17(27-4)15(12-13)26-3/h11-12H,5-10H2,1-4H3,(H,20,29)
InChIKeyWDKMTHFQKDCXOZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.60
Rot. Bonds8

About ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate

ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate (PubChem CID 3570098) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate
PubChem CID3570098
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Nameethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H27N3O6S/c1-5-28-16(23)7-8-20-19(29)22-10-6-9-21(22)18(24)13-11-14(25-2)17(27-4)15(12-13)26-3/h11-12H,5-10H2,1-4H3,(H,20,29)
InChIKeyWDKMTHFQKDCXOZ-UHFFFAOYSA-N
XLogP1.60
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.60
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 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3488425
ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3839680
ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate
CID 3856491
ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3565251
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
CID 3840814
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
benzyl 2-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)pyrazolidine-1-carboxylate
CID 3763008
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
ethyl 4-(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
CID 10360649
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
[2-(4-methoxyquinoline-2-carbonyl)pyrazolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3693938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate (CID 3570098) is ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate is CCOC(=O)CCNC(=S)N1CCCN1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The InChIKey is WDKMTHFQKDCXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-5-28-16(23)7-8-20-19(29)22-10-6-9-21(22)18(24)13-11-14(25-2)17(27-4)15(12-13)26-3/h11-12H,5-10H2,1-4H3,(H,20,29).
What are the key properties of ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate?
ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate has a molecular weight of 425.51 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 3570098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).