methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate

C13H19N3O3S — CID 115300730

IUPACmethyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCNC1CCN(CC(=O)Nc2ccsc2C(=O)OC)C1
InChIInChI=1S/C13H19N3O3S/c1-14-9-3-5-16(7-9)8-11(17)15-10-4-6-20-12(10)13(18)19-2/h4,6,9,14H,3,5,7-8H2,1-2H3,(H,15,17)
InChIKeyKRGNDWLLYRDNFG-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.77
Rot. Bonds5

About methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 115300730) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID115300730
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCNC1CCN(CC(=O)Nc2ccsc2C(=O)OC)C1
InChIInChI=1S/C13H19N3O3S/c1-14-9-3-5-16(7-9)8-11(17)15-10-4-6-20-12(10)13(18)19-2/h4,6,9,14H,3,5,7-8H2,1-2H3,(H,15,17)
InChIKeyKRGNDWLLYRDNFG-UHFFFAOYSA-N
XLogP0.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 115300730) is methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate is CNC1CCN(CC(=O)Nc2ccsc2C(=O)OC)C1.
What is the InChIKey of methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is KRGNDWLLYRDNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-14-9-3-5-16(7-9)8-11(17)15-10-4-6-20-12(10)13(18)19-2/h4,6,9,14H,3,5,7-8H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 115300730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).