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

C19H21N3O4S — CID 2963459

IUPACmethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1
InChIInChI=1S/C19H21N3O4S/c1-3-13-9-14(19(25)26-2)18(27-13)20-17(24)15-10-16(23)21-22(15)11-12-7-5-4-6-8-12/h4-9,15H,3,10-11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeySJTWRSKSTPTTPG-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.34
Rot. Bonds6

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

methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate (PubChem CID 2963459) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
PubChem CID2963459
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1
InChIInChI=1S/C19H21N3O4S/c1-3-13-9-14(19(25)26-2)18(27-13)20-17(24)15-10-16(23)21-22(15)11-12-7-5-4-6-8-12/h4-9,15H,3,10-11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeySJTWRSKSTPTTPG-UHFFFAOYSA-N
XLogP2.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate (CID 2963459) is methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1.
What is the InChIKey of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is SJTWRSKSTPTTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-13-9-14(19(25)26-2)18(27-13)20-17(24)15-10-16(23)21-22(15)11-12-7-5-4-6-8-12/h4-9,15H,3,10-11H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 2963459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).