2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine

C29H35N3OS — CID 177019046

IUPAC2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine
SMILESC=C/C=N/C(=C(\C)CSC[C@@H]1CC[C@H](/C=C/Cc2nccc(N)c2/C=C\C)O1)c1ccccc1
InChIInChI=1S/C29H35N3OS/c1-4-10-26-27(30)17-19-31-28(26)14-9-13-24-15-16-25(33-24)21-34-20-22(3)29(32-18-5-2)23-11-7-6-8-12-23/h4-13,17-19,24-25H,2,14-16,20-21H2,1,3H3,(H2,30,31)/b10-4-,13-9+,29-22+,32-18+/t24-,25-/m0/s1
InChIKeyAPKKZCGOWUVLBX-SPMVCKFASA-N
MW473.69 g/mol
LogP6.76
Rot. Bonds11

About 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine

2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine (PubChem CID 177019046) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine
PubChem CID177019046
Molecular FormulaC29H35N3OS
Molecular Weight473.69 g/mol
Exact Mass473.25
IUPAC Name2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine
SMILESC=C/C=N/C(=C(\C)CSC[C@@H]1CC[C@H](/C=C/Cc2nccc(N)c2/C=C\C)O1)c1ccccc1
InChIInChI=1S/C29H35N3OS/c1-4-10-26-27(30)17-19-31-28(26)14-9-13-24-15-16-25(33-24)21-34-20-22(3)29(32-18-5-2)23-11-7-6-8-12-23/h4-13,17-19,24-25H,2,14-16,20-21H2,1,3H3,(H2,30,31)/b10-4-,13-9+,29-22+,32-18+/t24-,25-/m0/s1
InChIKeyAPKKZCGOWUVLBX-SPMVCKFASA-N
XLogP6.76
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine?
The IUPAC name of 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine (CID 177019046) is 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine.
What is the SMILES notation for 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine?
The canonical SMILES for 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine is C=C/C=N/C(=C(\C)CSC[C@@H]1CC[C@H](/C=C/Cc2nccc(N)c2/C=C\C)O1)c1ccccc1.
What is the InChIKey of 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine?
The InChIKey is APKKZCGOWUVLBX-SPMVCKFASA-N. The full InChI is InChI=1S/C29H35N3OS/c1-4-10-26-27(30)17-19-31-28(26)14-9-13-24-15-16-25(33-24)21-34-20-22(3)29(32-18-5-2)23-11-7-6-8-12-23/h4-13,17-19,24-25H,2,14-16,20-21H2,1,3H3,(H2,30,31)/b10-4-,13-9+,29-22+,32-18+/t24-,25-/m0/s1.
What are the key properties of 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine?
2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine has a molecular weight of 473.69 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(2R,5S)-5-[[(E)-2-methyl-3-phenyl-3-(prop-2-enylideneamino)prop-2-enyl]sulfanylmethyl]oxolan-2-yl]prop-2-enyl]-3-[(Z)-prop-1-enyl]pyridin-4-amine is sourced from PubChem (CID 177019046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).