3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid

C17H25NO2S — CID 76917880

IUPAC3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCC(N(C)Cc2ccc(C=CC(=O)O)s2)CC1
InChIInChI=1S/C17H25NO2S/c1-3-13-4-6-14(7-5-13)18(2)12-16-9-8-15(21-16)10-11-17(19)20/h8-11,13-14H,3-7,12H2,1-2H3,(H,19,20)
InChIKeyOCJJEYYVLVZWFB-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.25
Rot. Bonds6

About 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917880) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917880
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCC(N(C)Cc2ccc(C=CC(=O)O)s2)CC1
InChIInChI=1S/C17H25NO2S/c1-3-13-4-6-14(7-5-13)18(2)12-16-9-8-15(21-16)10-11-17(19)20/h8-11,13-14H,3-7,12H2,1-2H3,(H,19,20)
InChIKeyOCJJEYYVLVZWFB-UHFFFAOYSA-N
XLogP4.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917878
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778
N-[[5-[(cyclopropylamino)methyl]thiophen-2-yl]methyl]-4-ethyl-N-methylcyclohexan-1-amine
CID 107555313
3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
CID 77000107
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
3-[5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917880) is 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid is CCC1CCC(N(C)Cc2ccc(C=CC(=O)O)s2)CC1.
What is the InChIKey of 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is OCJJEYYVLVZWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-13-4-6-14(7-5-13)18(2)12-16-9-8-15(21-16)10-11-17(19)20/h8-11,13-14H,3-7,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).