ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate

C48H46N2O4S2 — CID 122452444

IUPACethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(C#Cc3cc(OCCCN(C)C)c(C#Cc4ccc(C#Cc5ccc(C)cc5)s4)cc3OCCCN(C)C)s2)cc1
InChIInChI=1S/C48H46N2O4S2/c1-7-52-48(51)39-18-14-38(15-19-39)17-23-43-27-29-45(56-43)25-21-41-35-46(53-32-8-30-49(3)4)40(34-47(41)54-33-9-31-50(5)6)20-24-44-28-26-42(55-44)22-16-37-12-10-36(2)11-13-37/h10-15,18-19,26-29,34-35H,7-9,30-33H2,1-6H3
InChIKeyXYHLOKOAWCGOQM-UHFFFAOYSA-N
MW779.04 g/mol
LogP8.55
Rot. Bonds12

About ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate

ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate (PubChem CID 122452444) has the molecular formula C48H46N2O4S2 and a molecular weight of 779.04 g/mol. Its IUPAC name is ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate
PubChem CID122452444
Molecular FormulaC48H46N2O4S2
Molecular Weight779.04 g/mol
Exact Mass778.29
IUPAC Nameethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(C#Cc3cc(OCCCN(C)C)c(C#Cc4ccc(C#Cc5ccc(C)cc5)s4)cc3OCCCN(C)C)s2)cc1
InChIInChI=1S/C48H46N2O4S2/c1-7-52-48(51)39-18-14-38(15-19-39)17-23-43-27-29-45(56-43)25-21-41-35-46(53-32-8-30-49(3)4)40(34-47(41)54-33-9-31-50(5)6)20-24-44-28-26-42(55-44)22-16-37-12-10-36(2)11-13-37/h10-15,18-19,26-29,34-35H,7-9,30-33H2,1-6H3
InChIKeyXYHLOKOAWCGOQM-UHFFFAOYSA-N
XLogP8.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate (CID 122452444) is ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc(C#Cc3cc(OCCCN(C)C)c(C#Cc4ccc(C#Cc5ccc(C)cc5)s4)cc3OCCCN(C)C)s2)cc1.
What is the InChIKey of ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate?
The InChIKey is XYHLOKOAWCGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N2O4S2/c1-7-52-48(51)39-18-14-38(15-19-39)17-23-43-27-29-45(56-43)25-21-41-35-46(53-32-8-30-49(3)4)40(34-47(41)54-33-9-31-50(5)6)20-24-44-28-26-42(55-44)22-16-37-12-10-36(2)11-13-37/h10-15,18-19,26-29,34-35H,7-9,30-33H2,1-6H3.
What are the key properties of ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate?
ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate has a molecular weight of 779.04 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 122452444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).