(E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide

C30H26N2O6S — CID 159165847

IUPAC(E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide
SMILESO=C(O)/C=C/C(=O)O.O=C[C@H](Cc1ccccc1)NC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H22N2O2S.C4H4O4/c29-17-23(16-19-6-2-1-3-7-19)27-26(30)22-12-10-20(11-13-22)18-31-25-15-14-21-8-4-5-9-24(21)28-25;5-3(6)1-2-4(7)8/h1-15,17,23H,16,18H2,(H,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m0./s1
InChIKeyRAKPWBVJUBDKRG-LASJEQTRSA-N
MW542.61 g/mol
LogP4.78
Rot. Bonds10

About (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide

(E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide (PubChem CID 159165847) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide
PubChem CID159165847
Molecular FormulaC30H26N2O6S
Molecular Weight542.61 g/mol
Exact Mass542.15
IUPAC Name(E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide
SMILESO=C(O)/C=C/C(=O)O.O=C[C@H](Cc1ccccc1)NC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H22N2O2S.C4H4O4/c29-17-23(16-19-6-2-1-3-7-19)27-26(30)22-12-10-20(11-13-22)18-31-25-15-14-21-8-4-5-9-24(21)28-25;5-3(6)1-2-4(7)8/h1-15,17,23H,16,18H2,(H,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m0./s1
InChIKeyRAKPWBVJUBDKRG-LASJEQTRSA-N
XLogP4.78
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzoyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666681
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-pyridin-2-ylbenzamide
CID 20666700
3-phenyl-2-(quinolin-2-ylamino)propanal
CID 155204374
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7755371
3-(2-naphthalen-2-ylethenyl)-N-(1-oxo-3-phenylpropan-2-yl)benzamide
CID 173276331
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 57228537
benzyl 2-quinolin-2-ylsulfanylacetate
CID 27240915

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide (CID 159165847) is (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide is O=C(O)/C=C/C(=O)O.O=C[C@H](Cc1ccccc1)NC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
The InChIKey is RAKPWBVJUBDKRG-LASJEQTRSA-N. The full InChI is InChI=1S/C26H22N2O2S.C4H4O4/c29-17-23(16-19-6-2-1-3-7-19)27-26(30)22-12-10-20(11-13-22)18-31-25-15-14-21-8-4-5-9-24(21)28-25;5-3(6)1-2-4(7)8/h1-15,17,23H,16,18H2,(H,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
(E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide has a molecular weight of 542.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 159165847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).