3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid

C14H17NO4S — CID 77007037

IUPAC3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCC1COCCN1C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H17NO4S/c1-2-11-9-19-7-6-15(11)14(18)13-10(5-8-20-13)3-4-12(16)17/h3-5,8,11H,2,6-7,9H2,1H3,(H,16,17)
InChIKeySRYLIESZBDALNH-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.10
Rot. Bonds4

About 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007037) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77007037
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCC1COCCN1C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H17NO4S/c1-2-11-9-19-7-6-15(11)14(18)13-10(5-8-20-13)3-4-12(16)17/h3-5,8,11H,2,6-7,9H2,1H3,(H,16,17)
InChIKeySRYLIESZBDALNH-UHFFFAOYSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.10
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-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid (CID 77007037) is 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid is CCC1COCCN1C(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SRYLIESZBDALNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-11-9-19-7-6-15(11)14(18)13-10(5-8-20-13)3-4-12(16)17/h3-5,8,11H,2,6-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).