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

C58H48N4O4S4 — CID 88910367

IUPACmethyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8cccc(C)c8)cc7)s6)nc5s4)s3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C58H48N4O4S4/c1-37-7-5-9-47(35-37)61(43-21-11-39(12-22-43)15-33-53(63)65-3)45-25-17-41(18-26-45)49-29-31-51(67-49)55-59-57-58(69-55)60-56(70-57)52-32-30-50(68-52)42-19-27-46(28-20-42)62(48-10-6-8-38(2)36-48)44-23-13-40(14-24-44)16-34-54(64)66-4/h5-14,17-32,35-36H,15-16,33-34H2,1-4H3
InChIKeyGTQGMGQTLQUZJG-UHFFFAOYSA-N
MW993.31 g/mol
LogP16.31
Rot. Bonds16

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

methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate (PubChem CID 88910367) has the molecular formula C58H48N4O4S4 and a molecular weight of 993.31 g/mol. Its IUPAC name is methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate
PubChem CID88910367
Molecular FormulaC58H48N4O4S4
Molecular Weight993.31 g/mol
Exact Mass992.26
IUPAC Namemethyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8cccc(C)c8)cc7)s6)nc5s4)s3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C58H48N4O4S4/c1-37-7-5-9-47(35-37)61(43-21-11-39(12-22-43)15-33-53(63)65-3)45-25-17-41(18-26-45)49-29-31-51(67-49)55-59-57-58(69-55)60-56(70-57)52-32-30-50(68-52)42-19-27-46(28-20-42)62(48-10-6-8-38(2)36-48)44-23-13-40(14-24-44)16-34-54(64)66-4/h5-14,17-32,35-36H,15-16,33-34H2,1-4H3
InChIKeyGTQGMGQTLQUZJG-UHFFFAOYSA-N
XLogP16.31
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.31
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate (CID 88910367) is methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8cccc(C)c8)cc7)s6)nc5s4)s3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
The InChIKey is GTQGMGQTLQUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N4O4S4/c1-37-7-5-9-47(35-37)61(43-21-11-39(12-22-43)15-33-53(63)65-3)45-25-17-41(18-26-45)49-29-31-51(67-49)55-59-57-58(69-55)60-56(70-57)52-32-30-50(68-52)42-19-27-46(28-20-42)62(48-10-6-8-38(2)36-48)44-23-13-40(14-24-44)16-34-54(64)66-4/h5-14,17-32,35-36H,15-16,33-34H2,1-4H3.
What are the key properties of methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate has a molecular weight of 993.31 g/mol, XLogP of 16.31, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[5-[5-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate is sourced from PubChem (CID 88910367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).