formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

C18H19NO2S2 — CID 15945717

IUPACformic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESO=CO.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2.CH2O2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12;2-1-3/h1-4,7,10,18H,5-6,8-9,11H2;1H,(H,2,3)
InChIKeyRLCJVPSOCDTFAZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.24
Rot. Bonds

About formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (PubChem CID 15945717) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.

Molecular Properties

Compound Nameformic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
PubChem CID15945717
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Nameformic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESO=CO.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2.CH2O2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12;2-1-3/h1-4,7,10,18H,5-6,8-9,11H2;1H,(H,2,3)
InChIKeyRLCJVPSOCDTFAZ-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The IUPAC name of formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (CID 15945717) is formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.
What is the SMILES notation for formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The canonical SMILES for formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is O=CO.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1.
What is the InChIKey of formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The InChIKey is RLCJVPSOCDTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS2.CH2O2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12;2-1-3/h1-4,7,10,18H,5-6,8-9,11H2;1H,(H,2,3).
What are the key properties of formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine has a molecular weight of 345.49 g/mol, XLogP of 4.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is sourced from PubChem (CID 15945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).