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

C17H15N5S — CID 135423771

IUPACN-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2cc[nH]c2)=NC1c1cccs1
InChIInChI=1S/C17H15N5S/c1-18-17-15(13-5-3-9-23-13)21-14(11-6-8-19-10-11)12-4-2-7-20-16(12)22-17/h2-10,15,19H,1H3,(H,18,20,22)
InChIKeyNNSLEHYATBPAJW-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.50
Rot. Bonds2

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

N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135423771) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound NameN-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135423771
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC NameN-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2cc[nH]c2)=NC1c1cccs1
InChIInChI=1S/C17H15N5S/c1-18-17-15(13-5-3-9-23-13)21-14(11-6-8-19-10-11)12-4-2-7-20-16(12)22-17/h2-10,15,19H,1H3,(H,18,20,22)
InChIKeyNNSLEHYATBPAJW-UHFFFAOYSA-N
XLogP3.50
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135423771) is N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncccc2C(c2cc[nH]c2)=NC1c1cccs1.
What is the InChIKey of N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is NNSLEHYATBPAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-18-17-15(13-5-3-9-23-13)21-14(11-6-8-19-10-11)12-4-2-7-20-16(12)22-17/h2-10,15,19H,1H3,(H,18,20,22).
What are the key properties of N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 321.41 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(1H-pyrrol-3-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135423771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).