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

C48H34ClNO5S3 — CID 10056323

IUPAC(Z)-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-DUJXHPOHSA-N
MW836.46 g/mol
LogP13.83
Rot. Bonds15

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

(Z)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 10056323) has the molecular formula C48H34ClNO5S3 and a molecular weight of 836.46 g/mol. Its IUPAC name is (Z)-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(Z)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID10056323
Molecular FormulaC48H34ClNO5S3
Molecular Weight836.46 g/mol
Exact Mass835.13
IUPAC Name(Z)-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-DUJXHPOHSA-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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Related Compounds

(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18364405
3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 70211766
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18364410
sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
CID 23689973
(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794400
(E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid
CID 18794407
sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
CID 86755304
(Z)-3-[2-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-2-phenylprop-2-enoic acid
CID 22687590
3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 70076077
sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate
CID 86755305
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
CID 22682126
(Z)-3-(4-methoxy-2-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
CID 22679856

Frequently Asked Questions

What is the IUPAC name of (Z)-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 (Z)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 10056323) is (Z)-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 (Z)-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 (Z)-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 (Z)-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-DUJXHPOHSA-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 (Z)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(Z)-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 (Z)-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 10056323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).