methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

C35H34N4O5S — CID 21386273

IUPACmethyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H34N4O5S/c1-23(32(40)37-30-13-9-8-12-29(30)35(43)44-4)45-28-20-16-26(17-21-28)36-34(42)31(38-33(41)25-10-6-5-7-11-25)22-24-14-18-27(19-15-24)39(2)3/h5-23H,1-4H3,(H,36,42)(H,37,40)(H,38,41)/b31-22-
InChIKeyTYEDJYWLUDPYLL-VAMRJTSQSA-N
MW622.75 g/mol
LogP6.07
Rot. Bonds11

About methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 21386273) has the molecular formula C35H34N4O5S and a molecular weight of 622.75 g/mol. Its IUPAC name is methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID21386273
Molecular FormulaC35H34N4O5S
Molecular Weight622.75 g/mol
Exact Mass622.22
IUPAC Namemethyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H34N4O5S/c1-23(32(40)37-30-13-9-8-12-29(30)35(43)44-4)45-28-20-16-26(17-21-28)36-34(42)31(38-33(41)25-10-6-5-7-11-25)22-24-14-18-27(19-15-24)39(2)3/h5-23H,1-4H3,(H,36,42)(H,37,40)(H,38,41)/b31-22-
InChIKeyTYEDJYWLUDPYLL-VAMRJTSQSA-N
XLogP6.07
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386250
N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386239
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386272
N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386262
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386265
methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19308738
2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21384401
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386460
2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22190669
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313418
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384380
N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19715532

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 21386273) is methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is TYEDJYWLUDPYLL-VAMRJTSQSA-N. The full InChI is InChI=1S/C35H34N4O5S/c1-23(32(40)37-30-13-9-8-12-29(30)35(43)44-4)45-28-20-16-26(17-21-28)36-34(42)31(38-33(41)25-10-6-5-7-11-25)22-24-14-18-27(19-15-24)39(2)3/h5-23H,1-4H3,(H,36,42)(H,37,40)(H,38,41)/b31-22-.
What are the key properties of methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 622.75 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 21386273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).