ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate

C29H25NO3S — CID 102090882

IUPACethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(-c2csc(C=O)c2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO3S/c1-2-33-29(32)27(17-21-13-15-22(16-14-21)25-18-26(19-31)34-20-25)30-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,18-20,27H,2,17H2,1H3/t27-/m1/s1
InChIKeyBCNKKJLXBSJDLQ-HHHXNRCGSA-N
MW467.59 g/mol
LogP6.24
Rot. Bonds9

About ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate

ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate (PubChem CID 102090882) has the molecular formula C29H25NO3S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
PubChem CID102090882
Molecular FormulaC29H25NO3S
Molecular Weight467.59 g/mol
Exact Mass467.16
IUPAC Nameethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(-c2csc(C=O)c2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO3S/c1-2-33-29(32)27(17-21-13-15-22(16-14-21)25-18-26(19-31)34-20-25)30-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,18-20,27H,2,17H2,1H3/t27-/m1/s1
InChIKeyBCNKKJLXBSJDLQ-HHHXNRCGSA-N
XLogP6.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
CID 101401210
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CID 174437990
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate
CID 102133930
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
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CID 90396072

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate (CID 102090882) is ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccc(-c2csc(C=O)c2)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate?
The InChIKey is BCNKKJLXBSJDLQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25NO3S/c1-2-33-29(32)27(17-21-13-15-22(16-14-21)25-18-26(19-31)34-20-25)30-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,18-20,27H,2,17H2,1H3/t27-/m1/s1.
What are the key properties of ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate?
ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate has a molecular weight of 467.59 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate is sourced from PubChem (CID 102090882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).