(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

C19H20ClNS — CID 6435541

IUPAC(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CSc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-8+
InChIKeyDLJBOZHCEAEORP-CAOOACKPSA-N
MW329.90 g/mol
LogP5.33
Rot. Bonds3

About (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6435541) has the molecular formula C19H20ClNS and a molecular weight of 329.90 g/mol. Its IUPAC name is (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6435541
Molecular FormulaC19H20ClNS
Molecular Weight329.90 g/mol
Exact Mass329.10
IUPAC Name(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CSc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-8+
InChIKeyDLJBOZHCEAEORP-CAOOACKPSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.90
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 6435541) is (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccccc2CSc2ccc(Cl)cc21.
What is the InChIKey of (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is DLJBOZHCEAEORP-CAOOACKPSA-N. The full InChI is InChI=1S/C19H20ClNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-8+.
What are the key properties of (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 329.90 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6435541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).