(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride

C17H20ClNOS2 — CID 6445828

IUPAC(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1/c2ccccc2CS(=O)c2sccc21.Cl
InChIInChI=1S/C17H19NOS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H/b15-8-;
InChIKeyRDEFLNCIUCXXEA-ZTXYIFKNSA-N
MW353.94 g/mol
LogP4.17
Rot. Bonds3

About (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride

(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride (PubChem CID 6445828) has the molecular formula C17H20ClNOS2 and a molecular weight of 353.94 g/mol. Its IUPAC name is (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
PubChem CID6445828
Molecular FormulaC17H20ClNOS2
Molecular Weight353.94 g/mol
Exact Mass353.07
IUPAC Name(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1/c2ccccc2CS(=O)c2sccc21.Cl
InChIInChI=1S/C17H19NOS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H/b15-8-;
InChIKeyRDEFLNCIUCXXEA-ZTXYIFKNSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.94
LogP ≤ 54.17
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 (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride?
The IUPAC name of (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride (CID 6445828) is (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride.
What is the SMILES notation for (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride?
The canonical SMILES for (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride is CN(C)CC/C=C1/c2ccccc2CS(=O)c2sccc21.Cl.
What is the InChIKey of (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride?
The InChIKey is RDEFLNCIUCXXEA-ZTXYIFKNSA-N. The full InChI is InChI=1S/C17H19NOS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H/b15-8-;.
What are the key properties of (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride?
(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride has a molecular weight of 353.94 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride is sourced from PubChem (CID 6445828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).