methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C19H21N3O4S — CID 2951603

IUPACmethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC(=O)NN2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C19H21N3O4S/c1-11-12(2)27-18(16(11)19(25)26-3)20-17(24)14-9-15(23)21-22(14)10-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,20,24)(H,21,23)
InChIKeySMLCBHNNAGXMCZ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2951603) 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]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2951603
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC(=O)NN2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C19H21N3O4S/c1-11-12(2)27-18(16(11)19(25)26-3)20-17(24)14-9-15(23)21-22(14)10-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,20,24)(H,21,23)
InChIKeySMLCBHNNAGXMCZ-UHFFFAOYSA-N
XLogP2.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.40
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]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 2951603) is methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CC(=O)NN2Cc2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SMLCBHNNAGXMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11-12(2)27-18(16(11)19(25)26-3)20-17(24)14-9-15(23)21-22(14)10-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(2-benzyl-5-oxopyrazolidine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.40, 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2951603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).