methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate

C26H26N2O3S — CID 23436089

IUPACmethyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1
InChIInChI=1S/C26H26N2O3S/c1-31-26(30)24(14-16-32-2)28-25(29)22-13-12-19(10-11-20-7-6-15-27-18-20)17-23(22)21-8-4-3-5-9-21/h3-13,15,17-18,24H,14,16H2,1-2H3,(H,28,29)/b11-10+
InChIKeyMXSVSAKSWSSOQS-ZHACJKMWSA-N
MW446.57 g/mol
LogP4.94
Rot. Bonds9

About methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate (PubChem CID 23436089) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
PubChem CID23436089
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Namemethyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1
InChIInChI=1S/C26H26N2O3S/c1-31-26(30)24(14-16-32-2)28-25(29)22-13-12-19(10-11-20-7-6-15-27-18-20)17-23(22)21-8-4-3-5-9-21/h3-13,15,17-18,24H,14,16H2,1-2H3,(H,28,29)/b11-10+
InChIKeyMXSVSAKSWSSOQS-ZHACJKMWSA-N
XLogP4.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate with MolForge

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Related Compounds

methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
CID 158635102
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623232
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 23700509
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
CID 70226086
CID 70226086
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
CID 158663105

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate (CID 23436089) is methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate?
The InChIKey is MXSVSAKSWSSOQS-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-31-26(30)24(14-16-32-2)28-25(29)22-13-12-19(10-11-20-7-6-15-27-18-20)17-23(22)21-8-4-3-5-9-21/h3-13,15,17-18,24H,14,16H2,1-2H3,(H,28,29)/b11-10+.
What are the key properties of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate has a molecular weight of 446.57 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate is sourced from PubChem (CID 23436089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).