ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate

C17H21N3O5S — CID 3488425

IUPACethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O5S/c1-2-23-15(21)6-7-18-17(26)20-9-3-8-19(20)16(22)12-4-5-13-14(10-12)25-11-24-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,26)
InChIKeyICHWQRPCYBMKFS-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.31
Rot. Bonds5

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

ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate (PubChem CID 3488425) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
PubChem CID3488425
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Nameethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O5S/c1-2-23-15(21)6-7-18-17(26)20-9-3-8-19(20)16(22)12-4-5-13-14(10-12)25-11-24-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,26)
InChIKeyICHWQRPCYBMKFS-UHFFFAOYSA-N
XLogP1.31
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate
CID 3856491
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate
CID 42702525
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3549777
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 32513029
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3747885
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide
CID 3453626
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate (CID 3488425) is ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate is CCOC(=O)CCNC(=S)N1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The InChIKey is ICHWQRPCYBMKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-2-23-15(21)6-7-18-17(26)20-9-3-8-19(20)16(22)12-4-5-13-14(10-12)25-11-24-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,26).
What are the key properties of ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate has a molecular weight of 379.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 3488425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).