ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate

C33H28ClN3O5S — CID 19305410

IUPACethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H28ClN3O5S/c1-2-42-33(41)23-15-17-25(18-16-23)35-30(38)21-43-27-13-8-12-26(20-27)36-32(40)29(19-24-11-6-7-14-28(24)34)37-31(39)22-9-4-3-5-10-22/h3-20H,2,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b29-19+
InChIKeyWNLMVBJIBJXIOM-VUTHCHCSSA-N
MW614.12 g/mol
LogP6.66
Rot. Bonds11

About ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 19305410) has the molecular formula C33H28ClN3O5S and a molecular weight of 614.12 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID19305410
Molecular FormulaC33H28ClN3O5S
Molecular Weight614.12 g/mol
Exact Mass613.14
IUPAC Nameethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H28ClN3O5S/c1-2-42-33(41)23-15-17-25(18-16-23)35-30(38)21-43-27-13-8-12-26(20-27)36-32(40)29(19-24-11-6-7-14-28(24)34)37-31(39)22-9-4-3-5-10-22/h3-20H,2,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b29-19+
InChIKeyWNLMVBJIBJXIOM-VUTHCHCSSA-N
XLogP6.66
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.12
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19309154
N-[(E)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305420
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305450
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384037
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19306024
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309181
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19307282
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309705
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 19305410) is ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is WNLMVBJIBJXIOM-VUTHCHCSSA-N. The full InChI is InChI=1S/C33H28ClN3O5S/c1-2-42-33(41)23-15-17-25(18-16-23)35-30(38)21-43-27-13-8-12-26(20-27)36-32(40)29(19-24-11-6-7-14-28(24)34)37-31(39)22-9-4-3-5-10-22/h3-20H,2,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b29-19+.
What are the key properties of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 614.12 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 19305410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).