ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate

C21H25NO3S — CID 154172648

IUPACethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate
SMILESCCOC(=O)C=CC(C)Sc1ccc(-c2cccnc2OC(C)C)cc1
InChIInChI=1S/C21H25NO3S/c1-5-24-20(23)13-8-16(4)26-18-11-9-17(10-12-18)19-7-6-14-22-21(19)25-15(2)3/h6-16H,5H2,1-4H3
InChIKeyMEAWTYOJNIHEFS-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.14
Rot. Bonds8

About ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate

ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate (PubChem CID 154172648) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate
PubChem CID154172648
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate
SMILESCCOC(=O)C=CC(C)Sc1ccc(-c2cccnc2OC(C)C)cc1
InChIInChI=1S/C21H25NO3S/c1-5-24-20(23)13-8-16(4)26-18-11-9-17(10-12-18)19-7-6-14-22-21(19)25-15(2)3/h6-16H,5H2,1-4H3
InChIKeyMEAWTYOJNIHEFS-UHFFFAOYSA-N
XLogP5.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[7-(2-propan-2-yloxy-3-pyridinyl)-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
CID 58055308
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate
CID 140857348
N-[1-[4-(2-ethoxy-3-pyridinyl)phenyl]ethyl]acetamide
CID 56706704
ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
CID 19261490
2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid
CID 172718870
ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
CID 73067185
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
3-methyl-2-propan-2-yloxypyridine
CID 21334096
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate?
The IUPAC name of ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate (CID 154172648) is ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate.
What is the SMILES notation for ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate?
The canonical SMILES for ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate is CCOC(=O)C=CC(C)Sc1ccc(-c2cccnc2OC(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate?
The InChIKey is MEAWTYOJNIHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-5-24-20(23)13-8-16(4)26-18-11-9-17(10-12-18)19-7-6-14-22-21(19)25-15(2)3/h6-16H,5H2,1-4H3.
What are the key properties of ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate?
ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate has a molecular weight of 371.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate is sourced from PubChem (CID 154172648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).