(Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine

C25H31NO2S — CID 143450944

IUPAC(Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine
SMILESC/C=C(\C=C/CC)C(C)NC[C@H]1CCc2ccc(S(=O)c3ccccc3)cc2O1
InChIInChI=1S/C25H31NO2S/c1-4-6-10-20(5-2)19(3)26-18-22-15-13-21-14-16-24(17-25(21)28-22)29(27)23-11-8-7-9-12-23/h5-12,14,16-17,19,22,26H,4,13,15,18H2,1-3H3/b10-6-,20-5+/t19?,22-,29?/m1/s1
InChIKeyAFQWCSPVEUBQOY-RDJCMCSWSA-N
MW409.60 g/mol
LogP5.44
Rot. Bonds8

About (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine

(Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine (PubChem CID 143450944) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine.

Molecular Properties

Compound Name(Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine
PubChem CID143450944
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name(Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine
SMILESC/C=C(\C=C/CC)C(C)NC[C@H]1CCc2ccc(S(=O)c3ccccc3)cc2O1
InChIInChI=1S/C25H31NO2S/c1-4-6-10-20(5-2)19(3)26-18-22-15-13-21-14-16-24(17-25(21)28-22)29(27)23-11-8-7-9-12-23/h5-12,14,16-17,19,22,26H,4,13,15,18H2,1-3H3/b10-6-,20-5+/t19?,22-,29?/m1/s1
InChIKeyAFQWCSPVEUBQOY-RDJCMCSWSA-N
XLogP5.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine?
The IUPAC name of (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine (CID 143450944) is (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine.
What is the SMILES notation for (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine?
The canonical SMILES for (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine is C/C=C(\C=C/CC)C(C)NC[C@H]1CCc2ccc(S(=O)c3ccccc3)cc2O1.
What is the InChIKey of (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine?
The InChIKey is AFQWCSPVEUBQOY-RDJCMCSWSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-4-6-10-20(5-2)19(3)26-18-22-15-13-21-14-16-24(17-25(21)28-22)29(27)23-11-8-7-9-12-23/h5-12,14,16-17,19,22,26H,4,13,15,18H2,1-3H3/b10-6-,20-5+/t19?,22-,29?/m1/s1.
What are the key properties of (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine?
(Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine has a molecular weight of 409.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-N-[[(2R)-7-(benzenesulfinyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-3-ethylidenehept-4-en-2-amine is sourced from PubChem (CID 143450944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).