methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

C34H31N3O6S — CID 19309098

IUPACmethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C34H31N3O6S/c1-22(31(38)36-28-18-9-8-17-27(28)34(41)43-3)44-26-16-11-15-25(21-26)35-33(40)29(20-24-14-7-10-19-30(24)42-2)37-32(39)23-12-5-4-6-13-23/h4-22H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b29-20+
InChIKeyKIKHBXLXSPAOIC-ZTKZIYFRSA-N
MW609.70 g/mol
LogP6.01
Rot. Bonds11

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 19309098) has the molecular formula C34H31N3O6S and a molecular weight of 609.70 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID19309098
Molecular FormulaC34H31N3O6S
Molecular Weight609.70 g/mol
Exact Mass609.19
IUPAC Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C34H31N3O6S/c1-22(31(38)36-28-18-9-8-17-27(28)34(41)43-3)44-26-16-11-15-25(21-26)35-33(40)29(20-24-14-7-10-19-30(24)42-2)37-32(39)23-12-5-4-6-13-23/h4-22H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b29-20+
InChIKeyKIKHBXLXSPAOIC-ZTKZIYFRSA-N
XLogP6.01
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309110
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313418
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309055
N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309063
5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19309105
N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307358
N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307341
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309122
N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307360
N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319960
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 19309098) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is KIKHBXLXSPAOIC-ZTKZIYFRSA-N. The full InChI is InChI=1S/C34H31N3O6S/c1-22(31(38)36-28-18-9-8-17-27(28)34(41)43-3)44-26-16-11-15-25(21-26)35-33(40)29(20-24-14-7-10-19-30(24)42-2)37-32(39)23-12-5-4-6-13-23/h4-22H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b29-20+.
What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 609.70 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 19309098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).