3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H19NO3S — CID 76919082

IUPAC3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(C)CN(Cc2cc(C=CC(=O)O)cs2)CCO1
InChIInChI=1S/C14H19NO3S/c1-14(2)10-15(5-6-18-14)8-12-7-11(9-19-12)3-4-13(16)17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,16,17)
InChIKeyQWNFWIQPCNUHSO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.46
Rot. Bonds4

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

3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76919082) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76919082
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(C)CN(Cc2cc(C=CC(=O)O)cs2)CCO1
InChIInChI=1S/C14H19NO3S/c1-14(2)10-15(5-6-18-14)8-12-7-11(9-19-12)3-4-13(16)17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,16,17)
InChIKeyQWNFWIQPCNUHSO-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76919082) is 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CC1(C)CN(Cc2cc(C=CC(=O)O)cs2)CCO1.
What is the InChIKey of 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QWNFWIQPCNUHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2)10-15(5-6-18-14)8-12-7-11(9-19-12)3-4-13(16)17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76919082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).