ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate

C20H23N3O4S — CID 2953359

IUPACethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1
InChIInChI=1S/C20H23N3O4S/c1-3-14-10-15(20(26)27-4-2)19(28-14)21-18(25)16-11-17(24)22-23(16)12-13-8-6-5-7-9-13/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyIGMOUVMIKURCBR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate (PubChem CID 2953359) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
PubChem CID2953359
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1
InChIInChI=1S/C20H23N3O4S/c1-3-14-10-15(20(26)27-4-2)19(28-14)21-18(25)16-11-17(24)22-23(16)12-13-8-6-5-7-9-13/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyIGMOUVMIKURCBR-UHFFFAOYSA-N
XLogP2.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate (CID 2953359) is ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is IGMOUVMIKURCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-14-10-15(20(26)27-4-2)19(28-14)21-18(25)16-11-17(24)22-23(16)12-13-8-6-5-7-9-13/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 2953359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).