(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

C48H34ClNO5S3 — CID 18364405

IUPAC(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(Sc4ccccc4)cc3)c(OCc3ccc(Sc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C48H34ClNO5S3/c49-35-15-17-36(18-16-35)55-47-42-27-43(53-30-32-11-19-39(20-12-32)56-37-7-3-1-4-8-37)44(54-31-33-13-21-40(22-14-33)57-38-9-5-2-6-10-38)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+
InChIKeyFPZUAGVEKQTOFY-SISPBFPDSA-N
MW836.46 g/mol
LogP13.83
Rot. Bonds15

About (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18364405) has the molecular formula C48H34ClNO5S3 and a molecular weight of 836.46 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18364405
Molecular FormulaC48H34ClNO5S3
Molecular Weight836.46 g/mol
Exact Mass835.13
IUPAC Name(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(Sc4ccccc4)cc3)c(OCc3ccc(Sc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C48H34ClNO5S3/c49-35-15-17-36(18-16-35)55-47-42-27-43(53-30-32-11-19-39(20-12-32)56-37-7-3-1-4-8-37)44(54-31-33-13-21-40(22-14-33)57-38-9-5-2-6-10-38)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+
InChIKeyFPZUAGVEKQTOFY-SISPBFPDSA-N
XLogP13.83
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.46
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18364405) is (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is O=C(O)/C(=C/c1sc2cc(OCc3ccc(Sc4ccccc4)cc3)c(OCc3ccc(Sc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is FPZUAGVEKQTOFY-SISPBFPDSA-N. The full InChI is InChI=1S/C48H34ClNO5S3/c49-35-15-17-36(18-16-35)55-47-42-27-43(53-30-32-11-19-39(20-12-32)56-37-7-3-1-4-8-37)44(54-31-33-13-21-40(22-14-33)57-38-9-5-2-6-10-38)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+.
What are the key properties of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 836.46 g/mol, XLogP of 13.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18364405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).