5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine

C22H27NS2 — CID 174109603

IUPAC5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine
SMILESC=C1CC=NC=C1C(/C=C(C)/C(C)=C\C1C=CSCC1=C)=C(/C)SC
InChIInChI=1S/C22H27NS2/c1-15-7-9-23-13-22(15)21(19(5)24-6)12-17(3)16(2)11-20-8-10-25-14-18(20)4/h8-13,20H,1,4,7,14H2,2-3,5-6H3/b16-11-,17-12+,21-19-
InChIKeyUBTCOKNXGCBNML-ZPIHBRMISA-N
MW369.60 g/mol
LogP6.86
Rot. Bonds5

About 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine

5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine (PubChem CID 174109603) has the molecular formula C22H27NS2 and a molecular weight of 369.60 g/mol. Its IUPAC name is 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine.

Molecular Properties

Compound Name5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine
PubChem CID174109603
Molecular FormulaC22H27NS2
Molecular Weight369.60 g/mol
Exact Mass369.16
IUPAC Name5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine
SMILESC=C1CC=NC=C1C(/C=C(C)/C(C)=C\C1C=CSCC1=C)=C(/C)SC
InChIInChI=1S/C22H27NS2/c1-15-7-9-23-13-22(15)21(19(5)24-6)12-17(3)16(2)11-20-8-10-25-14-18(20)4/h8-13,20H,1,4,7,14H2,2-3,5-6H3/b16-11-,17-12+,21-19-
InChIKeyUBTCOKNXGCBNML-ZPIHBRMISA-N
XLogP6.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine?
The IUPAC name of 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine (CID 174109603) is 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine.
What is the SMILES notation for 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine?
The canonical SMILES for 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine is C=C1CC=NC=C1C(/C=C(C)/C(C)=C\C1C=CSCC1=C)=C(/C)SC.
What is the InChIKey of 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine?
The InChIKey is UBTCOKNXGCBNML-ZPIHBRMISA-N. The full InChI is InChI=1S/C22H27NS2/c1-15-7-9-23-13-22(15)21(19(5)24-6)12-17(3)16(2)11-20-8-10-25-14-18(20)4/h8-13,20H,1,4,7,14H2,2-3,5-6H3/b16-11-,17-12+,21-19-.
What are the key properties of 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine?
5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine has a molecular weight of 369.60 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine is sourced from PubChem (CID 174109603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).