ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate

C34H30N2O5S — CID 22784283

IUPACethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30N2O5S/c1-2-41-32(38)22-29(37)23-42-30-19-17-28(18-20-30)35-34(40)31(36-33(39)27-11-7-4-8-12-27)21-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3-21H,2,22-23H2,1H3,(H,35,40)(H,36,39)/b31-21-
InChIKeyMOJVPLUJOSYJJM-YQYKVWLJSA-N
MW578.69 g/mol
LogP6.38
Rot. Bonds12

About ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate

ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate (PubChem CID 22784283) has the molecular formula C34H30N2O5S and a molecular weight of 578.69 g/mol. Its IUPAC name is ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
PubChem CID22784283
Molecular FormulaC34H30N2O5S
Molecular Weight578.69 g/mol
Exact Mass578.19
IUPAC Nameethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30N2O5S/c1-2-41-32(38)22-29(37)23-42-30-19-17-28(18-20-30)35-34(40)31(36-33(39)27-11-7-4-8-12-27)21-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3-21H,2,22-23H2,1H3,(H,35,40)(H,36,39)/b31-21-
InChIKeyMOJVPLUJOSYJJM-YQYKVWLJSA-N
XLogP6.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate with MolForge

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Related Compounds

N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784280
ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 22783843
ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 19300473
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784278
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784021
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193451

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate (CID 22784283) is ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?
The InChIKey is MOJVPLUJOSYJJM-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H30N2O5S/c1-2-41-32(38)22-29(37)23-42-30-19-17-28(18-20-30)35-34(40)31(36-33(39)27-11-7-4-8-12-27)21-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3-21H,2,22-23H2,1H3,(H,35,40)(H,36,39)/b31-21-.
What are the key properties of ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?
ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate has a molecular weight of 578.69 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 22784283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).