3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide

C14H13N7OS — CID 155553525

IUPAC3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3ccccc3s2)c(N)nc1N
InChIInChI=1S/C14H13N7OS/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
InChIKeyDDWYBPXXCSQASZ-UHFFFAOYSA-N
MW327.37 g/mol
LogP0.94
Rot. Bonds2

About 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide

3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 155553525) has the molecular formula C14H13N7OS and a molecular weight of 327.37 g/mol. Its IUPAC name is 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID155553525
Molecular FormulaC14H13N7OS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3ccccc3s2)c(N)nc1N
InChIInChI=1S/C14H13N7OS/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
InChIKeyDDWYBPXXCSQASZ-UHFFFAOYSA-N
XLogP0.94
TPSA159.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 155553525) is 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2cc3ccccc3s2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is DDWYBPXXCSQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22).
What are the key properties of 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide has a molecular weight of 327.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 155553525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).