4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid

C43H32N2O4S3 — CID 175354601

IUPAC4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid
SMILESCc1cccc(C)c1-c1ccc(-c2c(Oc3ccccc3)c(Oc3ccc(C(=O)O)cc3)c(-c3ccc(-c4c(C)cccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C43H32N2O4S3/c1-24-10-8-11-25(2)35(24)31-20-22-33(50-31)37-39-40(45-52-44-39)38(34-23-21-32(51-34)36-26(3)12-9-13-27(36)4)42(41(37)48-29-14-6-5-7-15-29)49-30-18-16-28(17-19-30)43(46)47/h5-23H,1-4H3,(H,46,47)
InChIKeyKVHRPRBYXQOJQZ-UHFFFAOYSA-N
MW736.94 g/mol
LogP13.00
Rot. Bonds9

About 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid

4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid (PubChem CID 175354601) has the molecular formula C43H32N2O4S3 and a molecular weight of 736.94 g/mol. Its IUPAC name is 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid
PubChem CID175354601
Molecular FormulaC43H32N2O4S3
Molecular Weight736.94 g/mol
Exact Mass736.15
IUPAC Name4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid
SMILESCc1cccc(C)c1-c1ccc(-c2c(Oc3ccccc3)c(Oc3ccc(C(=O)O)cc3)c(-c3ccc(-c4c(C)cccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C43H32N2O4S3/c1-24-10-8-11-25(2)35(24)31-20-22-33(50-31)37-39-40(45-52-44-39)38(34-23-21-32(51-34)36-26(3)12-9-13-27(36)4)42(41(37)48-29-14-6-5-7-15-29)49-30-18-16-28(17-19-30)43(46)47/h5-23H,1-4H3,(H,46,47)
InChIKeyKVHRPRBYXQOJQZ-UHFFFAOYSA-N
XLogP13.00
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

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
4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole
CID 118978735
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
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
4-(2,6-diphenylphenoxy)benzoic acid
CID 139330345
1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
CID 101495595
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
2-(4-acetylphenoxy)-3-methylbenzoic acid
CID 61395933
(3-methyl-2-phenoxyphenyl)-phenylmethanone
CID 154260379
4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
CID 139971372
4-(4-iodo-2-methylphenoxy)benzoic acid
CID 165024392

Frequently Asked Questions

What is the IUPAC name of 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid (CID 175354601) is 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid is Cc1cccc(C)c1-c1ccc(-c2c(Oc3ccccc3)c(Oc3ccc(C(=O)O)cc3)c(-c3ccc(-c4c(C)cccc4C)s3)c3nsnc23)s1.
What is the InChIKey of 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid?
The InChIKey is KVHRPRBYXQOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O4S3/c1-24-10-8-11-25(2)35(24)31-20-22-33(50-31)37-39-40(45-52-44-39)38(34-23-21-32(51-34)36-26(3)12-9-13-27(36)4)42(41(37)48-29-14-6-5-7-15-29)49-30-18-16-28(17-19-30)43(46)47/h5-23H,1-4H3,(H,46,47).
What are the key properties of 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid?
4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid has a molecular weight of 736.94 g/mol, XLogP of 13.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 175354601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).