ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate

C28H39NO2S — CID 143072881

IUPACethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate
SMILESC/C=C\C=C(/C)SCC(C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.C=C.CC
InChIInChI=1S/C24H29NO2S.C2H6.C2H4/c1-4-5-12-20(2)28-19-23(24(26)27-3)25(17-21-13-8-6-9-14-21)18-22-15-10-7-11-16-22;2*1-2/h4-16,23H,17-19H2,1-3H3;1-2H3;1-2H2/b5-4-,20-12+;;
InChIKeyFZLWGARPHGHRJW-CRHXPBSCSA-N
MW453.69 g/mol
LogP7.27
Rot. Bonds10

About ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate

ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate (PubChem CID 143072881) has the molecular formula C28H39NO2S and a molecular weight of 453.69 g/mol. Its IUPAC name is ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate
PubChem CID143072881
Molecular FormulaC28H39NO2S
Molecular Weight453.69 g/mol
Exact Mass453.27
IUPAC Nameethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate
SMILESC/C=C\C=C(/C)SCC(C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.C=C.CC
InChIInChI=1S/C24H29NO2S.C2H6.C2H4/c1-4-5-12-20(2)28-19-23(24(26)27-3)25(17-21-13-8-6-9-14-21)18-22-15-10-7-11-16-22;2*1-2/h4-16,23H,17-19H2,1-3H3;1-2H3;1-2H2/b5-4-,20-12+;;
InChIKeyFZLWGARPHGHRJW-CRHXPBSCSA-N
XLogP7.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
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methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate?
The IUPAC name of ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate (CID 143072881) is ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate?
The canonical SMILES for ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate is C/C=C\C=C(/C)SCC(C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.C=C.CC.
What is the InChIKey of ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate?
The InChIKey is FZLWGARPHGHRJW-CRHXPBSCSA-N. The full InChI is InChI=1S/C24H29NO2S.C2H6.C2H4/c1-4-5-12-20(2)28-19-23(24(26)27-3)25(17-21-13-8-6-9-14-21)18-22-15-10-7-11-16-22;2*1-2/h4-16,23H,17-19H2,1-3H3;1-2H3;1-2H2/b5-4-,20-12+;;.
What are the key properties of ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate?
ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate has a molecular weight of 453.69 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate is sourced from PubChem (CID 143072881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).