3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid

C15H18N2O3S — CID 77020631

IUPAC3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2cncc(C=CC(=O)O)c2)CC(C)S1
InChIInChI=1S/C15H18N2O3S/c1-10-8-17(9-11(2)21-10)15(20)13-5-12(6-16-7-13)3-4-14(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyLALJIVBLQASHQM-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.15
Rot. Bonds3

About 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77020631) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77020631
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2cncc(C=CC(=O)O)c2)CC(C)S1
InChIInChI=1S/C15H18N2O3S/c1-10-8-17(9-11(2)21-10)15(20)13-5-12(6-16-7-13)3-4-14(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyLALJIVBLQASHQM-UHFFFAOYSA-N
XLogP2.15
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.15
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-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76909065
3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 54974747
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113349768
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
[5-(2-phenylethenyl)-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 174395737
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77004571
3-[5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909035
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 77020631) is 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid is CC1CN(C(=O)c2cncc(C=CC(=O)O)c2)CC(C)S1.
What is the InChIKey of 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LALJIVBLQASHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-8-17(9-11(2)21-10)15(20)13-5-12(6-16-7-13)3-4-14(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77020631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).