N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

C20H18N4S — CID 135399959

IUPACN,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2nc(C)ccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C20H18N4S/c1-13-10-11-15-17(14-7-4-3-5-8-14)23-18(16-9-6-12-25-16)20(21-2)24-19(15)22-13/h3-12,18H,1-2H3,(H,21,22,24)
InChIKeyOKVLPQWGPVCBRB-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.48
Rot. Bonds2

About N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135399959) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound NameN,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135399959
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC NameN,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2nc(C)ccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C20H18N4S/c1-13-10-11-15-17(14-7-4-3-5-8-14)23-18(16-9-6-12-25-16)20(21-2)24-19(15)22-13/h3-12,18H,1-2H3,(H,21,22,24)
InChIKeyOKVLPQWGPVCBRB-UHFFFAOYSA-N
XLogP4.48
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.48
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,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135399959) is N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2nc(C)ccc2C(c2ccccc2)=NC1c1cccs1.
What is the InChIKey of N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is OKVLPQWGPVCBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13-10-11-15-17(14-7-4-3-5-8-14)23-18(16-9-6-12-25-16)20(21-2)24-19(15)22-13/h3-12,18H,1-2H3,(H,21,22,24).
What are the key properties of N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 346.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-5-phenyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).