ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate

C22H27NO2S — CID 163504702

IUPACethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate
SMILESCCOC(=O)C(/C=C(\C)[C@@H](SC(C)C)c1ccccc1)=C1\C=CC=CN1
InChIInChI=1S/C22H27NO2S/c1-5-25-22(24)19(20-13-9-10-14-23-20)15-17(4)21(26-16(2)3)18-11-7-6-8-12-18/h6-16,21,23H,5H2,1-4H3/b17-15+,20-19+/t21-/m1/s1
InChIKeyCXPHANORAJZYLB-NGRQHIHJSA-N
MW369.53 g/mol
LogP5.31
Rot. Bonds7

About ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate

ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate (PubChem CID 163504702) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate
PubChem CID163504702
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Nameethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate
SMILESCCOC(=O)C(/C=C(\C)[C@@H](SC(C)C)c1ccccc1)=C1\C=CC=CN1
InChIInChI=1S/C22H27NO2S/c1-5-25-22(24)19(20-13-9-10-14-23-20)15-17(4)21(26-16(2)3)18-11-7-6-8-12-18/h6-16,21,23H,5H2,1-4H3/b17-15+,20-19+/t21-/m1/s1
InChIKeyCXPHANORAJZYLB-NGRQHIHJSA-N
XLogP5.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.31
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate?
The IUPAC name of ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate (CID 163504702) is ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate.
What is the SMILES notation for ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate?
The canonical SMILES for ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate is CCOC(=O)C(/C=C(\C)[C@@H](SC(C)C)c1ccccc1)=C1\C=CC=CN1.
What is the InChIKey of ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate?
The InChIKey is CXPHANORAJZYLB-NGRQHIHJSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-5-25-22(24)19(20-13-9-10-14-23-20)15-17(4)21(26-16(2)3)18-11-7-6-8-12-18/h6-16,21,23H,5H2,1-4H3/b17-15+,20-19+/t21-/m1/s1.
What are the key properties of ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate?
ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate has a molecular weight of 369.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E,5R)-4-methyl-5-phenyl-5-propan-2-ylsulfanyl-2-(1H-pyridin-2-ylidene)pent-3-enoate is sourced from PubChem (CID 163504702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).