2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate

C49H42N2O6S3 — CID 129145050

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate
SMILESC=C/C(C)=C(\C=C\C)c1ccc(-c2c(Oc3ccc(C(=O)OCCOC(=O)C(=C)C)cc3)c(Oc3ccccc3)c(-c3ccc(-c4cc(C)ccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C49H42N2O6S3/c1-8-13-36(31(6)9-2)38-22-24-40(58-38)42-44-45(51-60-50-44)43(41-25-23-39(59-41)37-28-30(5)16-17-32(37)7)46(56-34-14-11-10-12-15-34)47(42)57-35-20-18-33(19-21-35)49(53)55-27-26-54-48(52)29(3)4/h8-25,28H,2-3,26-27H2,1,4-7H3/b13-8+,36-31+
InChIKeyKMMCDQYROSVOEB-XXYFIVHASA-N
MW851.08 g/mol
LogP13.83
Rot. Bonds15

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate (PubChem CID 129145050) has the molecular formula C49H42N2O6S3 and a molecular weight of 851.08 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate
PubChem CID129145050
Molecular FormulaC49H42N2O6S3
Molecular Weight851.08 g/mol
Exact Mass850.22
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate
SMILESC=C/C(C)=C(\C=C\C)c1ccc(-c2c(Oc3ccc(C(=O)OCCOC(=O)C(=C)C)cc3)c(Oc3ccccc3)c(-c3ccc(-c4cc(C)ccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C49H42N2O6S3/c1-8-13-36(31(6)9-2)38-22-24-40(58-38)42-44-45(51-60-50-44)43(41-25-23-39(59-41)37-28-30(5)16-17-32(37)7)46(56-34-14-11-10-12-15-34)47(42)57-35-20-18-33(19-21-35)49(53)55-27-26-54-48(52)29(3)4/h8-25,28H,2-3,26-27H2,1,4-7H3/b13-8+,36-31+
InChIKeyKMMCDQYROSVOEB-XXYFIVHASA-N
XLogP13.83
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.08
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate with MolForge

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Related Compounds

4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid
CID 175354601
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
2-fluoro-1,4-dimethylbenzene;bis(2-phenoxyethyl 2-methylprop-2-enoate)
CID 144896572
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxyethyl benzoate
CID 90415182
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate (CID 129145050) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate is C=C/C(C)=C(\C=C\C)c1ccc(-c2c(Oc3ccc(C(=O)OCCOC(=O)C(=C)C)cc3)c(Oc3ccccc3)c(-c3ccc(-c4cc(C)ccc4C)s3)c3nsnc23)s1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate?
The InChIKey is KMMCDQYROSVOEB-XXYFIVHASA-N. The full InChI is InChI=1S/C49H42N2O6S3/c1-8-13-36(31(6)9-2)38-22-24-40(58-38)42-44-45(51-60-50-44)43(41-25-23-39(59-41)37-28-30(5)16-17-32(37)7)46(56-34-14-11-10-12-15-34)47(42)57-35-20-18-33(19-21-35)49(53)55-27-26-54-48(52)29(3)4/h8-25,28H,2-3,26-27H2,1,4-7H3/b13-8+,36-31+.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate has a molecular weight of 851.08 g/mol, XLogP of 13.83, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 129145050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).