4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide

C106H107BrCl2N6O18S3 — CID 158471484

IUPAC4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
SMILESC/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(Br)cc2)c1O.C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C38H42N2O6S.C34H33BrN2O6S.C34H32Cl2N2O6S/c1-25(32-24-47-36(35(32)44)27-13-15-31(16-14-27)38(2,3)4)40-23-34(43)30-7-5-6-29(22-30)33(42)17-10-26-8-11-28(12-9-26)37(45)39-18-20-46-21-19-41;1-22(29-21-44-33(32(29)41)24-10-12-28(35)13-11-24)37-20-31(40)27-4-2-3-26(19-27)30(39)14-7-23-5-8-25(9-6-23)34(42)36-15-17-43-18-16-38;1-21(27-20-45-33(32(27)42)26-10-11-28(35)29(36)18-26)38-19-31(41)25-4-2-3-24(17-25)30(40)12-7-22-5-8-23(9-6-22)34(43)37-13-15-44-16-14-39/h5-9,11-16,22,24,41,44H,10,17-21,23H2,1-4H3,(H,39,45);2-6,8-13,19,21,38,41H,7,14-18,20H2,1H3,(H,36,42);2-6,8-11,17-18,20,39,42H,7,12-16,19H2,1H3,(H,37,43)/b40-25+;37-22+;38-21+
InChIKeyHGKBDAGNRGQFIV-IVYZYSPCSA-N
MW2000.06 g/mol
LogP19.47
Rot. Bonds45

About 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide

4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 158471484) has the molecular formula C106H107BrCl2N6O18S3 and a molecular weight of 2000.06 g/mol. Its IUPAC name is 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
PubChem CID158471484
Molecular FormulaC106H107BrCl2N6O18S3
Molecular Weight2000.06 g/mol
Exact Mass1996.54
IUPAC Name4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
SMILESC/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(Br)cc2)c1O.C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C38H42N2O6S.C34H33BrN2O6S.C34H32Cl2N2O6S/c1-25(32-24-47-36(35(32)44)27-13-15-31(16-14-27)38(2,3)4)40-23-34(43)30-7-5-6-29(22-30)33(42)17-10-26-8-11-28(12-9-26)37(45)39-18-20-46-21-19-41;1-22(29-21-44-33(32(29)41)24-10-12-28(35)13-11-24)37-20-31(40)27-4-2-3-26(19-27)30(39)14-7-23-5-8-25(9-6-23)34(42)36-15-17-43-18-16-38;1-21(27-20-45-33(32(27)42)26-10-11-28(35)29(36)18-26)38-19-31(41)25-4-2-3-24(17-25)30(40)12-7-22-5-8-23(9-6-22)34(43)37-13-15-44-16-14-39/h5-9,11-16,22,24,41,44H,10,17-21,23H2,1-4H3,(H,39,45);2-6,8-13,19,21,38,41H,7,14-18,20H2,1H3,(H,36,42);2-6,8-11,17-18,20,39,42H,7,12-16,19H2,1H3,(H,37,43)/b40-25+;37-22+;38-21+
InChIKeyHGKBDAGNRGQFIV-IVYZYSPCSA-N
XLogP19.47
TPSA375.87 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002000.06
LogP ≤ 519.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide with MolForge

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Related Compounds

4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 157208215
4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide
CID 159298206
1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide
CID 123764362
2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide
CID 123289452
4-[3-[3-(2-aminoacetyl)phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 160826418
2-N-[(E)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide;2-N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide;5-N-[(2-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-(4-methoxyphenyl)thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide;2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide
CID 172962072
3-acetylbenzoyl chloride;4-[3-(3-acetylphenyl)-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-(2-aminoacetyl)phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-(aminomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide;deuterio(iodo)methane;4-ethylbenzoic acid;4-ethyl-N-[2-(2-hydroxyethoxy)ethyl]benzamide;hydrazine;hydrochloride
CID 160826417
2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
CID 58209676
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide
CID 73225133
4-(chloromethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 61251180
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The IUPAC name of 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 158471484) is 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide.
What is the SMILES notation for 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The canonical SMILES for 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide is C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(Br)cc2)c1O.C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.C/C(=N\CC(=O)c1cccc(C(=O)CCc2ccc(C(=O)NCCOCCO)cc2)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The InChIKey is HGKBDAGNRGQFIV-IVYZYSPCSA-N. The full InChI is InChI=1S/C38H42N2O6S.C34H33BrN2O6S.C34H32Cl2N2O6S/c1-25(32-24-47-36(35(32)44)27-13-15-31(16-14-27)38(2,3)4)40-23-34(43)30-7-5-6-29(22-30)33(42)17-10-26-8-11-28(12-9-26)37(45)39-18-20-46-21-19-41;1-22(29-21-44-33(32(29)41)24-10-12-28(35)13-11-24)37-20-31(40)27-4-2-3-26(19-27)30(39)14-7-23-5-8-25(9-6-23)34(42)36-15-17-43-18-16-38;1-21(27-20-45-33(32(27)42)26-10-11-28(35)29(36)18-26)38-19-31(41)25-4-2-3-24(17-25)30(40)12-7-22-5-8-23(9-6-22)34(43)37-13-15-44-16-14-39/h5-9,11-16,22,24,41,44H,10,17-21,23H2,1-4H3,(H,39,45);2-6,8-13,19,21,38,41H,7,14-18,20H2,1H3,(H,36,42);2-6,8-11,17-18,20,39,42H,7,12-16,19H2,1H3,(H,37,43)/b40-25+;37-22+;38-21+.
What are the key properties of 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 2000.06 g/mol, XLogP of 19.47, 45 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 158471484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).