ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate

C22H25NO2S — CID 144887560

IUPACethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate
SMILESC=C/C(C#Cc1ccc(C(=O)OCC)cn1)=C\C1=C(C)SCCC1(C)C
InChIInChI=1S/C22H25NO2S/c1-6-17(14-20-16(3)26-13-12-22(20,4)5)8-10-19-11-9-18(15-23-19)21(24)25-7-2/h6,9,11,14-15H,1,7,12-13H2,2-5H3/b17-14+
InChIKeyXXJUJXNTFZSYIL-SAPNQHFASA-N
MW367.51 g/mol
LogP5.16
Rot. Bonds4

About ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate

ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate (PubChem CID 144887560) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate
PubChem CID144887560
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Nameethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate
SMILESC=C/C(C#Cc1ccc(C(=O)OCC)cn1)=C\C1=C(C)SCCC1(C)C
InChIInChI=1S/C22H25NO2S/c1-6-17(14-20-16(3)26-13-12-22(20,4)5)8-10-19-11-9-18(15-23-19)21(24)25-7-2/h6,9,11,14-15H,1,7,12-13H2,2-5H3/b17-14+
InChIKeyXXJUJXNTFZSYIL-SAPNQHFASA-N
XLogP5.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate (CID 144887560) is ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate is C=C/C(C#Cc1ccc(C(=O)OCC)cn1)=C\C1=C(C)SCCC1(C)C.
What is the InChIKey of ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate?
The InChIKey is XXJUJXNTFZSYIL-SAPNQHFASA-N. The full InChI is InChI=1S/C22H25NO2S/c1-6-17(14-20-16(3)26-13-12-22(20,4)5)8-10-19-11-9-18(15-23-19)21(24)25-7-2/h6,9,11,14-15H,1,7,12-13H2,2-5H3/b17-14+.
What are the key properties of ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate?
ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate is sourced from PubChem (CID 144887560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).