methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate

C13H18N2O3S — CID 114915561

IUPACmethyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1(C)CCCN1
InChIInChI=1S/C13H18N2O3S/c1-8-7-19-10(11(16)18-3)9(8)15-12(17)13(2)5-4-6-14-13/h7,14H,4-6H2,1-3H3,(H,15,17)
InChIKeyJKPUPKMAWVTOFT-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate

methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 114915561) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID114915561
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Namemethyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1(C)CCCN1
InChIInChI=1S/C13H18N2O3S/c1-8-7-19-10(11(16)18-3)9(8)15-12(17)13(2)5-4-6-14-13/h7,14H,4-6H2,1-3H3,(H,15,17)
InChIKeyJKPUPKMAWVTOFT-UHFFFAOYSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate (CID 114915561) is methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C1(C)CCCN1.
What is the InChIKey of methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is JKPUPKMAWVTOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-7-19-10(11(16)18-3)9(8)15-12(17)13(2)5-4-6-14-13/h7,14H,4-6H2,1-3H3,(H,15,17).
What are the key properties of methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 114915561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).