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

C15H17NO3S — CID 76918815

IUPAC3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1occc1CN(C)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C15H17NO3S/c1-11-13(5-6-19-11)8-16(2)9-14-7-12(10-20-14)3-4-15(17)18/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyXKCPLTTVHTWHHB-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.38
Rot. Bonds6

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

3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918815) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918815
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1occc1CN(C)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C15H17NO3S/c1-11-13(5-6-19-11)8-16(2)9-14-7-12(10-20-14)3-4-15(17)18/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyXKCPLTTVHTWHHB-UHFFFAOYSA-N
XLogP3.38
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
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-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918199
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918686
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971
3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid
CID 77006372
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918815) is 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid is Cc1occc1CN(C)Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XKCPLTTVHTWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-13(5-6-19-11)8-16(2)9-14-7-12(10-20-14)3-4-15(17)18/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).