methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

C15H20N2O2S — CID 79415956

IUPACmethyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)c2cc(C)sc2C)[nH]1
InChIInChI=1S/C15H20N2O2S/c1-9-7-13(11(3)20-9)10(2)16-8-12-5-6-14(17-12)15(18)19-4/h5-7,10,16-17H,8H2,1-4H3
InChIKeySCHYCXKHWVBUOI-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.33
Rot. Bonds5

About methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415956) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415956
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Namemethyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)c2cc(C)sc2C)[nH]1
InChIInChI=1S/C15H20N2O2S/c1-9-7-13(11(3)20-9)10(2)16-8-12-5-6-14(17-12)15(18)19-4/h5-7,10,16-17H,8H2,1-4H3
InChIKeySCHYCXKHWVBUOI-UHFFFAOYSA-N
XLogP3.33
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79413142
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81377603
methyl 5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416448
methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416470
methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79406170
methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81352838
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 43432460
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (CID 79415956) is methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC(C)c2cc(C)sc2C)[nH]1.
What is the InChIKey of methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SCHYCXKHWVBUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-9-7-13(11(3)20-9)10(2)16-8-12-5-6-14(17-12)15(18)19-4/h5-7,10,16-17H,8H2,1-4H3.
What are the key properties of methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).