methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate

C18H19NO3S — CID 134050453

IUPACmethyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC2Cc2ccccc2)s1
InChIInChI=1S/C18H19NO3S/c1-22-18(21)16-10-9-15(23-16)17(20)19-11-5-8-14(19)12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3
InChIKeyXDQULMBARBHMMG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.38
Rot. Bonds4

About methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate

methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate (PubChem CID 134050453) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
PubChem CID134050453
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC2Cc2ccccc2)s1
InChIInChI=1S/C18H19NO3S/c1-22-18(21)16-10-9-15(23-16)17(20)19-11-5-8-14(19)12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3
InChIKeyXDQULMBARBHMMG-UHFFFAOYSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate (CID 134050453) is methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCCC2Cc2ccccc2)s1.
What is the InChIKey of methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate?
The InChIKey is XDQULMBARBHMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-22-18(21)16-10-9-15(23-16)17(20)19-11-5-8-14(19)12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3.
What are the key properties of methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate?
methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate is sourced from PubChem (CID 134050453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).