methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate

C46H38N2O6S3 — CID 129145219

IUPACmethyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate
SMILESC=C/C(C)=C(\C(=C)C)c1ccc(-c2c(Oc3ccc(C(=O)OC)cc3)c(Oc3ccc(C(=O)OC)cc3)c(-c3ccc(-c4c(C)cccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C46H38N2O6S3/c1-9-26(4)37(25(2)3)33-21-23-35(55-33)39-41-42(48-57-47-41)40(36-24-22-34(56-36)38-27(5)11-10-12-28(38)6)44(54-32-19-15-30(16-20-32)46(50)52-8)43(39)53-31-17-13-29(14-18-31)45(49)51-7/h9-24H,1-2H2,3-8H3/b37-26+
InChIKeyRTMRPPFAPNEJPN-AVLPFNLUSA-N
MW811.02 g/mol
LogP13.13
Rot. Bonds12

About methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate

methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate (PubChem CID 129145219) has the molecular formula C46H38N2O6S3 and a molecular weight of 811.02 g/mol. Its IUPAC name is methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate
PubChem CID129145219
Molecular FormulaC46H38N2O6S3
Molecular Weight811.02 g/mol
Exact Mass810.19
IUPAC Namemethyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate
SMILESC=C/C(C)=C(\C(=C)C)c1ccc(-c2c(Oc3ccc(C(=O)OC)cc3)c(Oc3ccc(C(=O)OC)cc3)c(-c3ccc(-c4c(C)cccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C46H38N2O6S3/c1-9-26(4)37(25(2)3)33-21-23-35(55-33)39-41-42(48-57-47-41)40(36-24-22-34(56-36)38-27(5)11-10-12-28(38)6)44(54-32-19-15-30(16-20-32)46(50)52-8)43(39)53-31-17-13-29(14-18-31)45(49)51-7/h9-24H,1-2H2,3-8H3/b37-26+
InChIKeyRTMRPPFAPNEJPN-AVLPFNLUSA-N
XLogP13.13
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate with MolForge

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Related Compounds

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
methyl 4-(2-bromo-6-methylphenoxy)benzoate
CID 170962479
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 19596431
methyl 4-(2,1-benzothiazol-3-yloxy)benzoate
CID 66355321
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 4-[(5-formyl-3-methyl-2-pyridinyl)oxy]benzoate
CID 58835150
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate (CID 129145219) is methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate is C=C/C(C)=C(\C(=C)C)c1ccc(-c2c(Oc3ccc(C(=O)OC)cc3)c(Oc3ccc(C(=O)OC)cc3)c(-c3ccc(-c4c(C)cccc4C)s3)c3nsnc23)s1.
What is the InChIKey of methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate?
The InChIKey is RTMRPPFAPNEJPN-AVLPFNLUSA-N. The full InChI is InChI=1S/C46H38N2O6S3/c1-9-26(4)37(25(2)3)33-21-23-35(55-33)39-41-42(48-57-47-41)40(36-24-22-34(56-36)38-27(5)11-10-12-28(38)6)44(54-32-19-15-30(16-20-32)46(50)52-8)43(39)53-31-17-13-29(14-18-31)45(49)51-7/h9-24H,1-2H2,3-8H3/b37-26+.
What are the key properties of methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate?
methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate has a molecular weight of 811.02 g/mol, XLogP of 13.13, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate is sourced from PubChem (CID 129145219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).