methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate

C16H22N2O2S2 — CID 171442396

IUPACmethyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CN(CCN(C)C)Cc2cccs2)c1
InChIInChI=1S/C16H22N2O2S2/c1-17(2)6-7-18(10-14-5-4-8-21-14)11-15-9-13(12-22-15)16(19)20-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyDECPJPXEYUKAEQ-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.16
Rot. Bonds8

About methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate

methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate (PubChem CID 171442396) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
PubChem CID171442396
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Namemethyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CN(CCN(C)C)Cc2cccs2)c1
InChIInChI=1S/C16H22N2O2S2/c1-17(2)6-7-18(10-14-5-4-8-21-14)11-15-9-13(12-22-15)16(19)20-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyDECPJPXEYUKAEQ-UHFFFAOYSA-N
XLogP3.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 70827126
N'-[(3-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 16673175
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79487908
N'-decyl-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 159085641
5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 43818893
methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate
CID 86601764
methyl 5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78807159
1-[4-[[2-methoxyethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 46992213
methyl 5-(aminooxymethyl)thiophene-3-carboxylate
CID 59478195
methyl 3-hydroxy-5-(2-thiophen-2-ylethoxy)benzoate
CID 21074228

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate (CID 171442396) is methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate is COC(=O)c1csc(CN(CCN(C)C)Cc2cccs2)c1.
What is the InChIKey of methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate?
The InChIKey is DECPJPXEYUKAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-17(2)6-7-18(10-14-5-4-8-21-14)11-15-9-13(12-22-15)16(19)20-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate?
methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate has a molecular weight of 338.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 171442396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).