2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine

C17H14N6O5S — CID 6615969

IUPAC2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
SMILESCOCc1cc(C)nc2sc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c(N)c12
InChIInChI=1S/C17H14N6O5S/c1-7-3-8(6-28-2)13-14(18)15(29-17(13)19-7)16-20-9-4-11(22(24)25)12(23(26)27)5-10(9)21-16/h3-5H,6,18H2,1-2H3,(H,20,21)
InChIKeyGBMSGEQFKMPKGK-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.69
Rot. Bonds5

About 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine

2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine (PubChem CID 6615969) has the molecular formula C17H14N6O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
PubChem CID6615969
Molecular FormulaC17H14N6O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
SMILESCOCc1cc(C)nc2sc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c(N)c12
InChIInChI=1S/C17H14N6O5S/c1-7-3-8(6-28-2)13-14(18)15(29-17(13)19-7)16-20-9-4-11(22(24)25)12(23(26)27)5-10(9)21-16/h3-5H,6,18H2,1-2H3,(H,20,21)
InChIKeyGBMSGEQFKMPKGK-UHFFFAOYSA-N
XLogP3.69
TPSA163.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine (CID 6615969) is 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine is COCc1cc(C)nc2sc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c(N)c12.
What is the InChIKey of 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
The InChIKey is GBMSGEQFKMPKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S/c1-7-3-8(6-28-2)13-14(18)15(29-17(13)19-7)16-20-9-4-11(22(24)25)12(23(26)27)5-10(9)21-16/h3-5H,6,18H2,1-2H3,(H,20,21).
What are the key properties of 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine has a molecular weight of 414.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dinitro-1H-benzimidazol-2-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 6615969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).