2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione

C29H27N3O3S — CID 26360594

IUPAC2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)CC1
InChIInChI=1S/C29H27N3O3S/c1-35-25-11-4-2-8-21(25)18-30-13-15-31(16-14-30)24-10-6-9-23-27(24)29(34)32(28(23)33)19-22-17-20-7-3-5-12-26(20)36-22/h2-12,17H,13-16,18-19H2,1H3
InChIKeyYVVITUVUJFBTMI-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.03
Rot. Bonds6

About 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione

2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 26360594) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID26360594
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)CC1
InChIInChI=1S/C29H27N3O3S/c1-35-25-11-4-2-8-21(25)18-30-13-15-31(16-14-30)24-10-6-9-23-27(24)29(34)32(28(23)33)19-22-17-20-7-3-5-12-26(20)36-22/h2-12,17H,13-16,18-19H2,1H3
InChIKeyYVVITUVUJFBTMI-UHFFFAOYSA-N
XLogP5.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 30854081
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione;dihydrochloride
CID 23363958
(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 125160748
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42171602

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione (CID 26360594) is 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)CC1.
What is the InChIKey of 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is YVVITUVUJFBTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-35-25-11-4-2-8-21(25)18-30-13-15-31(16-14-30)24-10-6-9-23-27(24)29(34)32(28(23)33)19-22-17-20-7-3-5-12-26(20)36-22/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 497.62 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 26360594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).