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

C35H32ClN3O5S — CID 19306024

IUPACbutyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C35H32ClN3O5S/c1-2-3-20-44-35(43)26-14-18-28(19-15-26)37-32(40)23-45-30-11-7-10-29(22-30)38-34(42)31(21-24-12-16-27(36)17-13-24)39-33(41)25-8-5-4-6-9-25/h4-19,21-22H,2-3,20,23H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b31-21-
InChIKeyBTLQUGVBUYHJCN-YQYKVWLJSA-N
MW642.18 g/mol
LogP7.44
Rot. Bonds13

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

butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 19306024) has the molecular formula C35H32ClN3O5S and a molecular weight of 642.18 g/mol. Its IUPAC name is butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID19306024
Molecular FormulaC35H32ClN3O5S
Molecular Weight642.18 g/mol
Exact Mass641.18
IUPAC Namebutyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C35H32ClN3O5S/c1-2-3-20-44-35(43)26-14-18-28(19-15-26)37-32(40)23-45-30-11-7-10-29(22-30)38-34(42)31(21-24-12-16-27(36)17-13-24)39-33(41)25-8-5-4-6-9-25/h4-19,21-22H,2-3,20,23H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b31-21-
InChIKeyBTLQUGVBUYHJCN-YQYKVWLJSA-N
XLogP7.44
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.18
LogP ≤ 57.44
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-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305976
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19305410
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 21385525
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19306130
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
butyl 4-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19310128

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 19306024) is butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is BTLQUGVBUYHJCN-YQYKVWLJSA-N. The full InChI is InChI=1S/C35H32ClN3O5S/c1-2-3-20-44-35(43)26-14-18-28(19-15-26)37-32(40)23-45-30-11-7-10-29(22-30)38-34(42)31(21-24-12-16-27(36)17-13-24)39-33(41)25-8-5-4-6-9-25/h4-19,21-22H,2-3,20,23H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b31-21-.
What are the key properties of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 642.18 g/mol, XLogP of 7.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 19306024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).