3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C16H23NO3S — CID 76918771

IUPAC3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN(CCO)C2CCCCC2)c1
InChIInChI=1S/C16H23NO3S/c18-9-8-17(14-4-2-1-3-5-14)11-15-10-13(12-21-15)6-7-16(19)20/h6-7,10,12,14,18H,1-5,8-9,11H2,(H,19,20)
InChIKeyCZCCCCGHSGUEFV-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.97
Rot. Bonds7

About 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918771) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918771
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN(CCO)C2CCCCC2)c1
InChIInChI=1S/C16H23NO3S/c18-9-8-17(14-4-2-1-3-5-14)11-15-10-13(12-21-15)6-7-16(19)20/h6-7,10,12,14,18H,1-5,8-9,11H2,(H,19,20)
InChIKeyCZCCCCGHSGUEFV-UHFFFAOYSA-N
XLogP2.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918796
3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919067
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918743
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[[2-cyclopropylpropanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 83147869
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77021799

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918771) is 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN(CCO)C2CCCCC2)c1.
What is the InChIKey of 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is CZCCCCGHSGUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-9-8-17(14-4-2-1-3-5-14)11-15-10-13(12-21-15)6-7-16(19)20/h6-7,10,12,14,18H,1-5,8-9,11H2,(H,19,20).
What are the key properties of 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).