2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine

C17H21FN4S — CID 135906646

IUPAC2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine
SMILESCCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCN(C)C
InChIInChI=1S/C17H21FN4S/c1-4-12-10-13-16(19-7-8-22(2)3)20-15-9-11(18)5-6-14(15)21-17(13)23-12/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyLQYDIRQLOZHHPI-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.93
Rot. Bonds4

About 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine

2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine (PubChem CID 135906646) has the molecular formula C17H21FN4S and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine
PubChem CID135906646
Molecular FormulaC17H21FN4S
Molecular Weight332.45 g/mol
Exact Mass332.15
IUPAC Name2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine
SMILESCCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCN(C)C
InChIInChI=1S/C17H21FN4S/c1-4-12-10-13-16(19-7-8-22(2)3)20-15-9-11(18)5-6-14(15)21-17(13)23-12/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyLQYDIRQLOZHHPI-UHFFFAOYSA-N
XLogP3.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]ethanol
CID 135554552
2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135704101
8-fluoro-2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepine-4-thione
CID 58860652
2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepine
CID 137190540
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
2-[(4-fluorophenyl)methylideneamino]-N,N-dimethylethanamine
CID 102365312
(2Z)-3-[2-(dimethylamino)ethyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 57398863
3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one
CID 144895683
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135570620
N-(5-fluoro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28582966
N-(2,4-difluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 23540138

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine (CID 135906646) is 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine is CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCN(C)C.
What is the InChIKey of 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine?
The InChIKey is LQYDIRQLOZHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4S/c1-4-12-10-13-16(19-7-8-22(2)3)20-15-9-11(18)5-6-14(15)21-17(13)23-12/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine?
2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine has a molecular weight of 332.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine is sourced from PubChem (CID 135906646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).