(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

C17H19NS2 — CID 6436111

IUPAC(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CSc2sccc21
InChIInChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+
InChIKeyZLJLUTCIUOCIQM-OVCLIPMQSA-N
MW301.48 g/mol
LogP4.74
Rot. Bonds3

About (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (PubChem CID 6436111) has the molecular formula C17H19NS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
PubChem CID6436111
Molecular FormulaC17H19NS2
Molecular Weight301.48 g/mol
Exact Mass301.10
IUPAC Name(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CSc2sccc21
InChIInChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+
InChIKeyZLJLUTCIUOCIQM-OVCLIPMQSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The IUPAC name of (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (CID 6436111) is (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.
What is the SMILES notation for (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The canonical SMILES for (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is CN(C)CC/C=C1\c2ccccc2CSc2sccc21.
What is the InChIKey of (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The InChIKey is ZLJLUTCIUOCIQM-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+.
What are the key properties of (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine has a molecular weight of 301.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is sourced from PubChem (CID 6436111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).