ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate

C15H21N3O2S — CID 64578919

IUPACethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate
SMILESCCOC(=O)CCCNC(c1cccs1)c1nccn1C
InChIInChI=1S/C15H21N3O2S/c1-3-20-13(19)7-4-8-16-14(12-6-5-11-21-12)15-17-9-10-18(15)2/h5-6,9-11,14,16H,3-4,7-8H2,1-2H3
InChIKeyNRMATDSZPPFVMG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.50
Rot. Bonds8

About ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate

ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate (PubChem CID 64578919) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate
PubChem CID64578919
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate
SMILESCCOC(=O)CCCNC(c1cccs1)c1nccn1C
InChIInChI=1S/C15H21N3O2S/c1-3-20-13(19)7-4-8-16-14(12-6-5-11-21-12)15-17-9-10-18(15)2/h5-6,9-11,14,16H,3-4,7-8H2,1-2H3
InChIKeyNRMATDSZPPFVMG-UHFFFAOYSA-N
XLogP2.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
CID 43770573
4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butan-1-ol
CID 106840967
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43754998
N',N'-diethyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propane-1,3-diamine
CID 43763148
3-ethenoxy-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43771214
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
N-ethyl-2-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]ethanesulfonamide
CID 103917729
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-pyridin-4-ylethanamine
CID 60904183
N'-(2-methoxyethyl)-N'-methyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]ethane-1,2-diamine
CID 62844478
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]hydroxylamine
CID 82685624
2-N,2-N-dimethyl-1-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propane-1,2-diamine
CID 54913424
3-methyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]but-2-en-1-amine
CID 114154687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate (CID 64578919) is ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate is CCOC(=O)CCCNC(c1cccs1)c1nccn1C.
What is the InChIKey of ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate?
The InChIKey is NRMATDSZPPFVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-20-13(19)7-4-8-16-14(12-6-5-11-21-12)15-17-9-10-18(15)2/h5-6,9-11,14,16H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate?
ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate has a molecular weight of 307.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate is sourced from PubChem (CID 64578919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).