3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid

C14H16N2O3S — CID 77135374

IUPAC3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CSCCN1C(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C14H16N2O3S/c1-10-9-20-7-6-16(10)14(19)12-4-5-15-8-11(12)2-3-13(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
InChIKeyAQORDLOJKMAEHV-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.76
Rot. Bonds3

About 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid

3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135374) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77135374
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CSCCN1C(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C14H16N2O3S/c1-10-9-20-7-6-16(10)14(19)12-4-5-15-8-11(12)2-3-13(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
InChIKeyAQORDLOJKMAEHV-UHFFFAOYSA-N
XLogP1.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.76
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-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 77135374) is 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid is CC1CSCCN1C(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is AQORDLOJKMAEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-9-20-7-6-16(10)14(19)12-4-5-15-8-11(12)2-3-13(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).