N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine

C52H36N2O4S4 — CID 58113475

IUPACN,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine
SMILESC=COCc1c(N(c2ccc(-c3cccc(-c4ccc(N(c5cc6ccccc6s5)c5cc6ccccc6s5)o4)c3)o2)c2sc3ccccc3c2COC=C)sc2ccccc12
InChIInChI=1S/C52H36N2O4S4/c1-3-55-31-39-37-18-7-11-22-45(37)61-51(39)54(52-40(32-56-4-2)38-19-8-12-23-46(38)62-52)48-27-25-42(58-48)34-17-13-16-33(28-34)41-24-26-47(57-41)53(49-29-35-14-5-9-20-43(35)59-49)50-30-36-15-6-10-21-44(36)60-50/h3-30H,1-2,31-32H2
InChIKeyCZOMXZOQQILUIT-UHFFFAOYSA-N
MW881.14 g/mol
LogP17.33
Rot. Bonds14

About N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine

N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine (PubChem CID 58113475) has the molecular formula C52H36N2O4S4 and a molecular weight of 881.14 g/mol. Its IUPAC name is N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine.

Molecular Properties

Compound NameN,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine
PubChem CID58113475
Molecular FormulaC52H36N2O4S4
Molecular Weight881.14 g/mol
Exact Mass880.16
IUPAC NameN,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine
SMILESC=COCc1c(N(c2ccc(-c3cccc(-c4ccc(N(c5cc6ccccc6s5)c5cc6ccccc6s5)o4)c3)o2)c2sc3ccccc3c2COC=C)sc2ccccc12
InChIInChI=1S/C52H36N2O4S4/c1-3-55-31-39-37-18-7-11-22-45(37)61-51(39)54(52-40(32-56-4-2)38-19-8-12-23-46(38)62-52)48-27-25-42(58-48)34-17-13-16-33(28-34)41-24-26-47(57-41)53(49-29-35-14-5-9-20-43(35)59-49)50-30-36-15-6-10-21-44(36)60-50/h3-30H,1-2,31-32H2
InChIKeyCZOMXZOQQILUIT-UHFFFAOYSA-N
XLogP17.33
TPSA51.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.14
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine?
The IUPAC name of N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine (CID 58113475) is N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine.
What is the SMILES notation for N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine?
The canonical SMILES for N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine is C=COCc1c(N(c2ccc(-c3cccc(-c4ccc(N(c5cc6ccccc6s5)c5cc6ccccc6s5)o4)c3)o2)c2sc3ccccc3c2COC=C)sc2ccccc12.
What is the InChIKey of N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine?
The InChIKey is CZOMXZOQQILUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O4S4/c1-3-55-31-39-37-18-7-11-22-45(37)61-51(39)54(52-40(32-56-4-2)38-19-8-12-23-46(38)62-52)48-27-25-42(58-48)34-17-13-16-33(28-34)41-24-26-47(57-41)53(49-29-35-14-5-9-20-43(35)59-49)50-30-36-15-6-10-21-44(36)60-50/h3-30H,1-2,31-32H2.
What are the key properties of N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine?
N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine has a molecular weight of 881.14 g/mol, XLogP of 17.33, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-benzothiophen-2-yl)-5-[3-[5-[bis[3-(ethenoxymethyl)-1-benzothiophen-2-yl]amino]furan-2-yl]phenyl]furan-2-amine is sourced from PubChem (CID 58113475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).