methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

C34H30BrN3O5S — CID 19315002

IUPACmethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C34H30BrN3O5S/c1-3-30(33(41)37-28-18-8-7-17-27(28)34(42)43-2)44-26-16-10-15-25(21-26)36-32(40)29(20-22-11-9-14-24(35)19-22)38-31(39)23-12-5-4-6-13-23/h4-21,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-20+
InChIKeyVYBSDHBMJNUGJE-ZTKZIYFRSA-N
MW672.60 g/mol
LogP7.15
Rot. Bonds11

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 19315002) has the molecular formula C34H30BrN3O5S and a molecular weight of 672.60 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID19315002
Molecular FormulaC34H30BrN3O5S
Molecular Weight672.60 g/mol
Exact Mass671.11
IUPAC Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C34H30BrN3O5S/c1-3-30(33(41)37-28-18-8-7-17-27(28)34(42)43-2)44-26-16-10-15-25(21-26)36-32(40)29(20-22-11-9-14-24(35)19-22)38-31(39)23-12-5-4-6-13-23/h4-21,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-20+
InChIKeyVYBSDHBMJNUGJE-ZTKZIYFRSA-N
XLogP7.15
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.60
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19305786
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19313274
N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315014
N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314962
N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305742
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19054469
N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309523
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313418
N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300987
N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305745
N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314382
N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (CID 19315002) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is VYBSDHBMJNUGJE-ZTKZIYFRSA-N. The full InChI is InChI=1S/C34H30BrN3O5S/c1-3-30(33(41)37-28-18-8-7-17-27(28)34(42)43-2)44-26-16-10-15-25(21-26)36-32(40)29(20-22-11-9-14-24(35)19-22)38-31(39)23-12-5-4-6-13-23/h4-21,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-20+.
What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 672.60 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 19315002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).