methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate

C13H19N3O3S — CID 107423542

IUPACmethyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CNC1(C)CCNC1
InChIInChI=1S/C13H19N3O3S/c1-13(4-5-14-8-13)15-7-10(17)16-9-3-6-20-11(9)12(18)19-2/h3,6,14-15H,4-5,7-8H2,1-2H3,(H,16,17)
InChIKeyFKDGTXLSZOTNRM-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.81
Rot. Bonds5

About methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 107423542) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate
PubChem CID107423542
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CNC1(C)CCNC1
InChIInChI=1S/C13H19N3O3S/c1-13(4-5-14-8-13)15-7-10(17)16-9-3-6-20-11(9)12(18)19-2/h3,6,14-15H,4-5,7-8H2,1-2H3,(H,16,17)
InChIKeyFKDGTXLSZOTNRM-UHFFFAOYSA-N
XLogP0.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 65461000
N-(2,5-dichlorophenyl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107423637
N-(5-fluoro-2-methylphenyl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107423548
methyl 3-[[2-(cyclopropylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703682
N-(4-bromo-2-chlorophenyl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107424546
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107424306
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107423504
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2-carboxylate
CID 110499554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate (CID 107423542) is methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CNC1(C)CCNC1.
What is the InChIKey of methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is FKDGTXLSZOTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(4-5-14-8-13)15-7-10(17)16-9-3-6-20-11(9)12(18)19-2/h3,6,14-15H,4-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 107423542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).