N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

C17H14N4S2 — CID 135425186

IUPACN-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2cccs2)=NC1c1cccs1
InChIInChI=1S/C17H14N4S2/c1-18-17-15(13-7-4-10-23-13)20-14(12-6-3-9-22-12)11-5-2-8-19-16(11)21-17/h2-10,15H,1H3,(H,18,19,21)
InChIKeyJBRNKNLCAPYPAD-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.24
Rot. Bonds2

About N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135425186) has the molecular formula C17H14N4S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound NameN-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135425186
Molecular FormulaC17H14N4S2
Molecular Weight338.46 g/mol
Exact Mass338.07
IUPAC NameN-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2cccs2)=NC1c1cccs1
InChIInChI=1S/C17H14N4S2/c1-18-17-15(13-7-4-10-23-13)20-14(12-6-3-9-22-12)11-5-2-8-19-16(11)21-17/h2-10,15H,1H3,(H,18,19,21)
InChIKeyJBRNKNLCAPYPAD-UHFFFAOYSA-N
XLogP4.24
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135425186) is N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncccc2C(c2cccs2)=NC1c1cccs1.
What is the InChIKey of N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is JBRNKNLCAPYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S2/c1-18-17-15(13-7-4-10-23-13)20-14(12-6-3-9-22-12)11-5-2-8-19-16(11)21-17/h2-10,15H,1H3,(H,18,19,21).
What are the key properties of N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 338.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,5-dithiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135425186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).