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

C19H16N4S — CID 135407408

IUPACN-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C19H16N4S/c1-20-19-17(15-10-6-12-24-15)22-16(13-7-3-2-4-8-13)14-9-5-11-21-18(14)23-19/h2-12,17H,1H3,(H,20,21,23)
InChIKeyKRBWMMUQSSQAQM-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.18
Rot. Bonds2

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

N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135407408) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound NameN-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135407408
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC NameN-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C19H16N4S/c1-20-19-17(15-10-6-12-24-15)22-16(13-7-3-2-4-8-13)14-9-5-11-21-18(14)23-19/h2-12,17H,1H3,(H,20,21,23)
InChIKeyKRBWMMUQSSQAQM-UHFFFAOYSA-N
XLogP4.18
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135407408) is N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncccc2C(c2ccccc2)=NC1c1cccs1.
What is the InChIKey of N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is KRBWMMUQSSQAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-20-19-17(15-10-6-12-24-15)22-16(13-7-3-2-4-8-13)14-9-5-11-21-18(14)23-19/h2-12,17H,1H3,(H,20,21,23).
What are the key properties of N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 332.43 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135407408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).