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

C37H29NO6S — CID 18794378

IUPAC(E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1ccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OCc4ccccc4)c(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C37H29NO6S/c1-41-28-12-14-29(15-13-28)44-36-31-20-32(42-23-25-8-4-2-5-9-25)33(43-24-26-10-6-3-7-11-26)22-34(31)45-35(36)21-30(37(39)40)27-16-18-38-19-17-27/h2-22H,23-24H2,1H3,(H,39,40)/b30-21+
InChIKeyXWOTYKHTBLEFRS-MWAVMZGNSA-N
MW615.71 g/mol
LogP8.88
Rot. Bonds12

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

(E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18794378) has the molecular formula C37H29NO6S and a molecular weight of 615.71 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18794378
Molecular FormulaC37H29NO6S
Molecular Weight615.71 g/mol
Exact Mass615.17
IUPAC Name(E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1ccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OCc4ccccc4)c(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C37H29NO6S/c1-41-28-12-14-29(15-13-28)44-36-31-20-32(42-23-25-8-4-2-5-9-25)33(43-24-26-10-6-3-7-11-26)22-34(31)45-35(36)21-30(37(39)40)27-16-18-38-19-17-27/h2-22H,23-24H2,1H3,(H,39,40)/b30-21+
InChIKeyXWOTYKHTBLEFRS-MWAVMZGNSA-N
XLogP8.88
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(3,4-difluoro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9810857
(E)-3-[5,6-Bis-(biphenyl-3-ylmethoxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9832101
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[[4-(4-methoxyphenyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 9854049
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9875505
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(4-chloro-3-methyl-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9875587
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-phenoxy-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9962028
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(3-fluoro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364393
(E)-3-[3-(4-Chloro-phenoxy)-5,6-bis-(4-phenylsulfanyl-benzyloxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364405
(E)-3-[3-(4-Chloro-phenoxy)-5,6-bis-(4-phenoxy-benzyloxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364410
(E)-3-[5,6-Bis-(4-benzyl-benzyloxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364413
(E)-3-[5,6-Bis-(4-benzenesulfonyl-benzyloxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 44292071
(E)-3-[5,6-Bis-benzyloxy-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid methyl ester
CID 44292073

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18794378) is (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1ccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OCc4ccccc4)c(OCc4ccccc4)cc23)cc1.
What is the InChIKey of (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is XWOTYKHTBLEFRS-MWAVMZGNSA-N. The full InChI is InChI=1S/C37H29NO6S/c1-41-28-12-14-29(15-13-28)44-36-31-20-32(42-23-25-8-4-2-5-9-25)33(43-24-26-10-6-3-7-11-26)22-34(31)45-35(36)21-30(37(39)40)27-16-18-38-19-17-27/h2-22H,23-24H2,1H3,(H,39,40)/b30-21+.
What are the key properties of (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 615.71 g/mol, XLogP of 8.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18794378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).