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

C17H19NOS2 — CID 20839799

IUPAC(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\C2=C(SCc3ccccc31)S(=O)C=C2
InChIInChI=1S/C17H19NOS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-21(17)19/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8-
InChIKeyYTBPFFGJLFYXKE-NVNXTCNLSA-N
MW317.48 g/mol
LogP3.76
Rot. Bonds3

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

(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (PubChem CID 20839799) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
PubChem CID20839799
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\C2=C(SCc3ccccc31)S(=O)C=C2
InChIInChI=1S/C17H19NOS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-21(17)19/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8-
InChIKeyYTBPFFGJLFYXKE-NVNXTCNLSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine with MolForge

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Related Compounds

3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
(3Z)-3-(6H-benzo[c][1]benzoselenepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 6857911
11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
CID 70470783
(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
CID 25010657
(3Z)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride
CID 6445828
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
CID 85037521
3-(4,6-dihydro-3H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 90901955

Frequently Asked Questions

What is the IUPAC name of (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The IUPAC name of (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (CID 20839799) is (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.
What is the SMILES notation for (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The canonical SMILES for (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is CN(C)CC/C=C1\C2=C(SCc3ccccc31)S(=O)C=C2.
What is the InChIKey of (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The InChIKey is YTBPFFGJLFYXKE-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-21(17)19/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8-.
What are the key properties of (3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine has a molecular weight of 317.48 g/mol, XLogP of 3.76, 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-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is sourced from PubChem (CID 20839799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).