methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate

C26H24N2O3S — CID 123923238

IUPACmethyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)/N=C1\CCc2ccccc2N1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H24N2O3S/c1-31-26(30)22(17-32)27-24-16-15-19-11-5-8-14-23(19)28(24)25(29)21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-14,22,32H,15-17H2,1H3/b27-24+/t22-/m1/s1
InChIKeyGJZJJXJUKRYETQ-QYRBOEITSA-N
MW444.56 g/mol
LogP4.82
Rot. Bonds5

About methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate

methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate (PubChem CID 123923238) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
PubChem CID123923238
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Namemethyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)/N=C1\CCc2ccccc2N1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H24N2O3S/c1-31-26(30)22(17-32)27-24-16-15-19-11-5-8-14-23(19)28(24)25(29)21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-14,22,32H,15-17H2,1H3/b27-24+/t22-/m1/s1
InChIKeyGJZJJXJUKRYETQ-QYRBOEITSA-N
XLogP4.82
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate (CID 123923238) is methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate is COC(=O)[C@@H](CS)/N=C1\CCc2ccccc2N1C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?
The InChIKey is GJZJJXJUKRYETQ-QYRBOEITSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-31-26(30)22(17-32)27-24-16-15-19-11-5-8-14-23(19)28(24)25(29)21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-14,22,32H,15-17H2,1H3/b27-24+/t22-/m1/s1.
What are the key properties of methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?
methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate has a molecular weight of 444.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 123923238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).