methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate

C70H54N4O4S3 — CID 88849099

IUPACmethyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc(-c8ccccc8)c7)cc6)s5)c5nsnc45)s3)cc2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C70H54N4O4S3/c1-77-67(75)43-23-47-19-29-55(30-20-47)73(59-17-9-15-53(45-59)49-11-5-3-6-12-49)57-33-25-51(26-34-57)63-39-41-65(79-63)61-37-38-62(70-69(61)71-81-72-70)66-42-40-64(80-66)52-27-35-58(36-28-52)74(56-31-21-48(22-32-56)24-44-68(76)78-2)60-18-10-16-54(46-60)50-13-7-4-8-14-50/h3-22,25-42,45-46H,23-24,43-44H2,1-2H3
InChIKeyDCYYZKVSJALFRP-UHFFFAOYSA-N
MW1111.43 g/mol
LogP18.97
Rot. Bonds18

About methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate

methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate (PubChem CID 88849099) has the molecular formula C70H54N4O4S3 and a molecular weight of 1111.43 g/mol. Its IUPAC name is methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
PubChem CID88849099
Molecular FormulaC70H54N4O4S3
Molecular Weight1111.43 g/mol
Exact Mass1110.33
IUPAC Namemethyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc(-c8ccccc8)c7)cc6)s5)c5nsnc45)s3)cc2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C70H54N4O4S3/c1-77-67(75)43-23-47-19-29-55(30-20-47)73(59-17-9-15-53(45-59)49-11-5-3-6-12-49)57-33-25-51(26-34-57)63-39-41-65(79-63)61-37-38-62(70-69(61)71-81-72-70)66-42-40-64(80-66)52-27-35-58(36-28-52)74(56-31-21-48(22-32-56)24-44-68(76)78-2)60-18-10-16-54(46-60)50-13-7-4-8-14-50/h3-22,25-42,45-46H,23-24,43-44H2,1-2H3
InChIKeyDCYYZKVSJALFRP-UHFFFAOYSA-N
XLogP18.97
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.43
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 89404770
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate
CID 59167112
methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
CID 88848855
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71277319
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
N-phenyl-N-[4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)phenyl]-3-[3-(N-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]anilino)phenyl]aniline
CID 138468981
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
methyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-methoxy-3-oxopropyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
CID 89404009
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate (CID 88849099) is methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc(-c8ccccc8)c7)cc6)s5)c5nsnc45)s3)cc2)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
The InChIKey is DCYYZKVSJALFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N4O4S3/c1-77-67(75)43-23-47-19-29-55(30-20-47)73(59-17-9-15-53(45-59)49-11-5-3-6-12-49)57-33-25-51(26-34-57)63-39-41-65(79-63)61-37-38-62(70-69(61)71-81-72-70)66-42-40-64(80-66)52-27-35-58(36-28-52)74(56-31-21-48(22-32-56)24-44-68(76)78-2)60-18-10-16-54(46-60)50-13-7-4-8-14-50/h3-22,25-42,45-46H,23-24,43-44H2,1-2H3.
What are the key properties of methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate has a molecular weight of 1111.43 g/mol, XLogP of 18.97, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate is sourced from PubChem (CID 88849099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).