5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

C17H14N4OS — CID 135423770

IUPAC5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccco2)=NC1c1cccs1
InChIInChI=1S/C17H14N4OS/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)
InChIKeyDPMRHTYMAOIWBU-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.77
Rot. Bonds2

About 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135423770) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound Name5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135423770
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccco2)=NC1c1cccs1
InChIInChI=1S/C17H14N4OS/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)
InChIKeyDPMRHTYMAOIWBU-UHFFFAOYSA-N
XLogP3.77
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.77
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 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135423770) is 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncccc2C(c2ccco2)=NC1c1cccs1.
What is the InChIKey of 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is DPMRHTYMAOIWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/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 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 322.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135423770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).