butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

C36H33Cl2N3O5S — CID 21385245

IUPACbutyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H33Cl2N3O5S/c1-3-4-21-46-36(45)25-13-15-26(16-14-25)39-33(42)23(2)47-28-19-17-27(18-20-28)40-35(44)32(22-29-30(37)11-8-12-31(29)38)41-34(43)24-9-6-5-7-10-24/h5-20,22-23H,3-4,21H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)/b32-22-
InChIKeyHPYRBXNEWWJYTM-JDCMOKTRSA-N
MW690.65 g/mol
LogP8.48
Rot. Bonds13

About butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 21385245) has the molecular formula C36H33Cl2N3O5S and a molecular weight of 690.65 g/mol. Its IUPAC name is butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID21385245
Molecular FormulaC36H33Cl2N3O5S
Molecular Weight690.65 g/mol
Exact Mass689.15
IUPAC Namebutyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H33Cl2N3O5S/c1-3-4-21-46-36(45)25-13-15-26(16-14-25)39-33(42)23(2)47-28-19-17-27(18-20-28)40-35(44)32(22-29-30(37)11-8-12-31(29)38)41-34(43)24-9-6-5-7-10-24/h5-20,22-23H,3-4,21H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)/b32-22-
InChIKeyHPYRBXNEWWJYTM-JDCMOKTRSA-N
XLogP8.48
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21383737
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21385455
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 22186893
N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713848
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21384367
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385185
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385216
butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19315744
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307095
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713851
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385204
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22187663

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 21385245) is butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is HPYRBXNEWWJYTM-JDCMOKTRSA-N. The full InChI is InChI=1S/C36H33Cl2N3O5S/c1-3-4-21-46-36(45)25-13-15-26(16-14-25)39-33(42)23(2)47-28-19-17-27(18-20-28)40-35(44)32(22-29-30(37)11-8-12-31(29)38)41-34(43)24-9-6-5-7-10-24/h5-20,22-23H,3-4,21H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)/b32-22-.
What are the key properties of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 690.65 g/mol, XLogP of 8.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 21385245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).