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

C18H19N3O4S — CID 3921395

IUPACmethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1
InChIInChI=1S/C18H19N3O4S/c1-11-8-13(18(24)25-2)17(26-11)19-16(23)14-9-15(22)20-21(14)10-12-6-4-3-5-7-12/h3-8,14H,9-10H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyQTLLAHOLKVMDAL-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.09
Rot. Bonds5

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

methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 3921395) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID3921395
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1
InChIInChI=1S/C18H19N3O4S/c1-11-8-13(18(24)25-2)17(26-11)19-16(23)14-9-15(22)20-21(14)10-12-6-4-3-5-7-12/h3-8,14H,9-10H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyQTLLAHOLKVMDAL-UHFFFAOYSA-N
XLogP2.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.09
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-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate (CID 3921395) is methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1.
What is the InChIKey of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is QTLLAHOLKVMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-8-13(18(24)25-2)17(26-11)19-16(23)14-9-15(22)20-21(14)10-12-6-4-3-5-7-12/h3-8,14H,9-10H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate?
methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.09, 5 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-methylthiophene-3-carboxylate is sourced from PubChem (CID 3921395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).