N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine

C21H19N3S — CID 135508048

IUPACN-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESCC/N=C1\Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C21H19N3S/c1-2-22-21-20(18-13-8-14-25-18)24-19(15-9-4-3-5-10-15)16-11-6-7-12-17(16)23-21/h3-14,20H,2H2,1H3,(H,22,23)
InChIKeySVPTVRYTBHHYIF-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.17
Rot. Bonds3

About N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine

N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135508048) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound NameN-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135508048
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC NameN-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESCC/N=C1\Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C21H19N3S/c1-2-22-21-20(18-13-8-14-25-18)24-19(15-9-4-3-5-10-15)16-11-6-7-12-17(16)23-21/h3-14,20H,2H2,1H3,(H,22,23)
InChIKeySVPTVRYTBHHYIF-UHFFFAOYSA-N
XLogP5.17
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135508048) is N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine is CC/N=C1\Nc2ccccc2C(c2ccccc2)=NC1c1cccs1.
What is the InChIKey of N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is SVPTVRYTBHHYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-2-22-21-20(18-13-8-14-25-18)24-19(15-9-4-3-5-10-15)16-11-6-7-12-17(16)23-21/h3-14,20H,2H2,1H3,(H,22,23).
What are the key properties of N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 345.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135508048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).