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

C13H15NO4S — CID 63800351

IUPAC(E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2sccc2/C=C/C(=O)O)CCO1
InChIInChI=1S/C13H15NO4S/c1-9-8-14(5-6-18-9)13(17)12-10(4-7-19-12)2-3-11(15)16/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)/b3-2+
InChIKeyNBTAUNLGESVWLQ-NSCUHMNNSA-N
MW281.33 g/mol
LogP1.71
Rot. Bonds3

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

(E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 63800351) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID63800351
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2sccc2/C=C/C(=O)O)CCO1
InChIInChI=1S/C13H15NO4S/c1-9-8-14(5-6-18-9)13(17)12-10(4-7-19-12)2-3-11(15)16/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)/b3-2+
InChIKeyNBTAUNLGESVWLQ-NSCUHMNNSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.71
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-bromothiophen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 47039165
3-[2-fluoro-4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76913957
3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76907103
3-[2-(3-ethylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
CID 77007037
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
CID 104968414
2-[(2-methylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 63113580
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
2-[(2S)-4-(3-propan-2-ylthiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124682778
3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017975
(E)-3-(2,5-dichlorophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 47135151
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 81219453

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid (CID 63800351) is (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid is CC1CN(C(=O)c2sccc2/C=C/C(=O)O)CCO1.
What is the InChIKey of (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NBTAUNLGESVWLQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9-8-14(5-6-18-9)13(17)12-10(4-7-19-12)2-3-11(15)16/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 63800351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).