methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate

C18H18N2O4S — CID 129079003

IUPACmethyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1ccnc(N2CCOCC2)c1C=O
InChIInChI=1S/C18H18N2O4S/c1-23-18(22)13-4-2-3-5-15(13)25-16-6-7-19-17(14(16)12-21)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyAZHPNIKSULMFFO-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate

methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate (PubChem CID 129079003) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate
PubChem CID129079003
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1ccnc(N2CCOCC2)c1C=O
InChIInChI=1S/C18H18N2O4S/c1-23-18(22)13-4-2-3-5-15(13)25-16-6-7-19-17(14(16)12-21)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyAZHPNIKSULMFFO-UHFFFAOYSA-N
XLogP2.67
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate?
The IUPAC name of methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate (CID 129079003) is methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate is COC(=O)c1ccccc1Sc1ccnc(N2CCOCC2)c1C=O.
What is the InChIKey of methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate?
The InChIKey is AZHPNIKSULMFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-18(22)13-4-2-3-5-15(13)25-16-6-7-19-17(14(16)12-21)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate?
methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-formyl-2-morpholin-4-yl-4-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 129079003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).