2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione

C29H28N2O2S2 — CID 18187408

IUPAC2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(=C2c3ccccc3CSc3sccc32)CC1
InChIInChI=1S/C29H28N2O2S2/c32-27-23-9-3-4-10-24(23)28(33)31(27)15-6-5-14-30-16-11-20(12-17-30)26-22-8-2-1-7-21(22)19-35-29-25(26)13-18-34-29/h1-4,7-10,13,18H,5-6,11-12,14-17,19H2
InChIKeyJQLMEASIUANIEM-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.33
Rot. Bonds5

About 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 18187408) has the molecular formula C29H28N2O2S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID18187408
Molecular FormulaC29H28N2O2S2
Molecular Weight500.69 g/mol
Exact Mass500.16
IUPAC Name2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(=C2c3ccccc3CSc3sccc32)CC1
InChIInChI=1S/C29H28N2O2S2/c32-27-23-9-3-4-10-24(23)28(33)31(27)15-6-5-14-30-16-11-20(12-17-30)26-22-8-2-1-7-21(22)19-35-29-25(26)13-18-34-29/h1-4,7-10,13,18H,5-6,11-12,14-17,19H2
InChIKeyJQLMEASIUANIEM-UHFFFAOYSA-N
XLogP6.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol
CID 22462525
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70161371
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
CID 14677737
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
2-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethoxy]ethanol
CID 70481452
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
CID 25144537
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione (CID 18187408) is 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCC(=C2c3ccccc3CSc3sccc32)CC1.
What is the InChIKey of 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is JQLMEASIUANIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2S2/c32-27-23-9-3-4-10-24(23)28(33)31(27)15-6-5-14-30-16-11-20(12-17-30)26-22-8-2-1-7-21(22)19-35-29-25(26)13-18-34-29/h1-4,7-10,13,18H,5-6,11-12,14-17,19H2.
What are the key properties of 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 500.69 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 18187408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).