3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid

C14H20N2O3S — CID 76918880

IUPAC3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(CC(N)=O)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C14H20N2O3S/c1-2-3-6-16(9-13(15)17)8-12-7-11(10-20-12)4-5-14(18)19/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,15,17)(H,18,19)
InChIKeyCVODAIHOPDLXKD-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.93
Rot. Bonds9

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

3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918880) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918880
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(CC(N)=O)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C14H20N2O3S/c1-2-3-6-16(9-13(15)17)8-12-7-11(10-20-12)4-5-14(18)19/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,15,17)(H,18,19)
InChIKeyCVODAIHOPDLXKD-UHFFFAOYSA-N
XLogP1.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.93
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-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919067
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918879
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578
3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918853
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918880) is 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid is CCCCN(CC(N)=O)Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is CVODAIHOPDLXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-3-6-16(9-13(15)17)8-12-7-11(10-20-12)4-5-14(18)19/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).