methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate

C68H52N4O4S4 — CID 88910326

IUPACmethyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccccc9)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C68H52N4O4S4/c1-75-63(73)43-17-45-13-27-53(28-14-45)71(55-31-19-49(20-32-55)47-9-5-3-6-10-47)57-35-23-51(24-36-57)59-39-41-61(77-59)65-69-67-68(79-65)70-66(80-67)62-42-40-60(78-62)52-25-37-58(38-26-52)72(54-29-15-46(16-30-54)18-44-64(74)76-2)56-33-21-50(22-34-56)48-11-7-4-8-12-48/h3-16,19-42H,17-18,43-44H2,1-2H3
InChIKeyAXXUKMCRQIQWDW-UHFFFAOYSA-N
MW1117.46 g/mol
LogP19.03
Rot. Bonds18

About methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate

methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate (PubChem CID 88910326) has the molecular formula C68H52N4O4S4 and a molecular weight of 1117.46 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate
PubChem CID88910326
Molecular FormulaC68H52N4O4S4
Molecular Weight1117.46 g/mol
Exact Mass1116.29
IUPAC Namemethyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccccc9)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C68H52N4O4S4/c1-75-63(73)43-17-45-13-27-53(28-14-45)71(55-31-19-49(20-32-55)47-9-5-3-6-10-47)57-35-23-51(24-36-57)59-39-41-61(77-59)65-69-67-68(79-65)70-66(80-67)62-42-40-60(78-62)52-25-37-58(38-26-52)72(54-29-15-46(16-30-54)18-44-64(74)76-2)56-33-21-50(22-34-56)48-11-7-4-8-12-48/h3-16,19-42H,17-18,43-44H2,1-2H3
InChIKeyAXXUKMCRQIQWDW-UHFFFAOYSA-N
XLogP19.03
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.46
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate (CID 88910326) is methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccccc9)cc8)cc7)s6)nc5s4)s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate?
The InChIKey is AXXUKMCRQIQWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N4O4S4/c1-75-63(73)43-17-45-13-27-53(28-14-45)71(55-31-19-49(20-32-55)47-9-5-3-6-10-47)57-35-23-51(24-36-57)59-39-41-61(77-59)65-69-67-68(79-65)70-66(80-67)62-42-40-60(78-62)52-25-37-58(38-26-52)72(54-29-15-46(16-30-54)18-44-64(74)76-2)56-33-21-50(22-34-56)48-11-7-4-8-12-48/h3-16,19-42H,17-18,43-44H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate has a molecular weight of 1117.46 g/mol, XLogP of 19.03, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]propanoate is sourced from PubChem (CID 88910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).