methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate

C12H20N2O2S — CID 114273544

IUPACmethyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(CNCCSC)n(C)c1C
InChIInChI=1S/C12H20N2O2S/c1-9-11(12(15)16-3)7-10(14(9)2)8-13-5-6-17-4/h7,13H,5-6,8H2,1-4H3
InChIKeySLECQHHQYGLHDA-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.57
Rot. Bonds6

About methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate

methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate (PubChem CID 114273544) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate
PubChem CID114273544
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(CNCCSC)n(C)c1C
InChIInChI=1S/C12H20N2O2S/c1-9-11(12(15)16-3)7-10(14(9)2)8-13-5-6-17-4/h7,13H,5-6,8H2,1-4H3
InChIKeySLECQHHQYGLHDA-UHFFFAOYSA-N
XLogP1.57
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1,2-dimethyl-5-[[[2-(methylamino)-2-oxoethyl]amino]methyl]pyrrole-3-carboxylate
CID 114273533
4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid
CID 122036060
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 5-bromo-1,2-dimethyl-6-oxopyridine-3-carboxylate
CID 68929209
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
methyl 1,2-dimethyl-5-(2,3,4,5-tetramethylphenyl)pyrrole-3-carboxylate
CID 159349463
5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid
CID 114273545
methyl 1,2-dimethyl-6-oxopyridine-3-carboxylate
CID 68929462
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
CID 103087420
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylethanamine
CID 63966644

Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate (CID 114273544) is methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate is COC(=O)c1cc(CNCCSC)n(C)c1C.
What is the InChIKey of methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate?
The InChIKey is SLECQHHQYGLHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-11(12(15)16-3)7-10(14(9)2)8-13-5-6-17-4/h7,13H,5-6,8H2,1-4H3.
What are the key properties of methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate?
methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 114273544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).