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

C17H20ClNS2 — CID 6436110

IUPAC(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2CSc2sccc21.Cl
InChIInChI=1S/C17H19NS2.ClH/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;1H/b15-8+;
InChIKeyKTFGSVWWMYCIJB-TWNLEINFSA-N
MW337.94 g/mol
LogP5.16
Rot. Bonds3

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

(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride (PubChem CID 6436110) has the molecular formula C17H20ClNS2 and a molecular weight of 337.94 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
PubChem CID6436110
Molecular FormulaC17H20ClNS2
Molecular Weight337.94 g/mol
Exact Mass337.07
IUPAC Name(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2CSc2sccc21.Cl
InChIInChI=1S/C17H19NS2.ClH/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;1H/b15-8+;
InChIKeyKTFGSVWWMYCIJB-TWNLEINFSA-N
XLogP5.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.94
LogP ≤ 55.16
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;hydrochloride?
The IUPAC name of (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride (CID 6436110) is (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride?
The canonical SMILES for (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride is CN(C)CC/C=C1\c2ccccc2CSc2sccc21.Cl.
What is the InChIKey of (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride?
The InChIKey is KTFGSVWWMYCIJB-TWNLEINFSA-N. The full InChI is InChI=1S/C17H19NS2.ClH/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;1H/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;hydrochloride?
(3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride has a molecular weight of 337.94 g/mol, XLogP of 5.16, 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;hydrochloride is sourced from PubChem (CID 6436110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).