2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid

C27H22O5S2 — CID 21041603

IUPAC2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(SCC(=O)O)cc1
InChIInChI=1S/C27H22O5S2/c1-31-23-15-24(32-2)21(26-14-19-5-3-4-6-25(19)34-26)13-18(23)9-12-22(28)17-7-10-20(11-8-17)33-16-27(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b12-9+
InChIKeyJRYUYYMRKLOMFN-FMIVXFBMSA-N
MW490.60 g/mol
LogP6.66
Rot. Bonds9

About 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid

2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid (PubChem CID 21041603) has the molecular formula C27H22O5S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid
PubChem CID21041603
Molecular FormulaC27H22O5S2
Molecular Weight490.60 g/mol
Exact Mass490.09
IUPAC Name2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(SCC(=O)O)cc1
InChIInChI=1S/C27H22O5S2/c1-31-23-15-24(32-2)21(26-14-19-5-3-4-6-25(19)34-26)13-18(23)9-12-22(28)17-7-10-20(11-8-17)33-16-27(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b12-9+
InChIKeyJRYUYYMRKLOMFN-FMIVXFBMSA-N
XLogP6.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
4-{3E-[2,4-Dimethoxy-5-(5-methyl-thiophen-2-yl)-phenyl]-acryloyl}-benzoic acid
CID 10309804
4-[3E-(5-Benzo[b]thiophen-2-yl-2,4dimethoxy-phenyl)-acryloyl]-benzamide
CID 16115757
(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-propenone
CID 22025531
2-[6-[[3-(1-Benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111666
2-[6-[[3-(1-Benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111671
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
MSA-2 dimer
CID 139547051
[4-(4-Methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate
CID 1324553
6-ethyl-2-oxo-4-phenyl-2H-chromen-7-yl thiophene-2-carboxylate
CID 1334104
(9Z)-9-[(2-hydroxy-4-methoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16099010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid (CID 21041603) is 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid is COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid?
The InChIKey is JRYUYYMRKLOMFN-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H22O5S2/c1-31-23-15-24(32-2)21(26-14-19-5-3-4-6-25(19)34-26)13-18(23)9-12-22(28)17-7-10-20(11-8-17)33-16-27(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b12-9+.
What are the key properties of 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid?
2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid has a molecular weight of 490.60 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 21041603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).