2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid

C15H13N3O4S — CID 19865443

IUPAC2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2csc3ccncc23)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C15H13N3O4S/c1-7-12(15(19)20)13(14(18(21)22)8(2)17-7)10-6-23-11-3-4-16-5-9(10)11/h3-6,13,17H,1-2H3,(H,19,20)
InChIKeyNSZHTHBTUBNYHK-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.85
Rot. Bonds3

About 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19865443) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19865443
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2csc3ccncc23)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C15H13N3O4S/c1-7-12(15(19)20)13(14(18(21)22)8(2)17-7)10-6-23-11-3-4-16-5-9(10)11/h3-6,13,17H,1-2H3,(H,19,20)
InChIKeyNSZHTHBTUBNYHK-UHFFFAOYSA-N
XLogP2.85
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid (CID 19865443) is 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2csc3ccncc23)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NSZHTHBTUBNYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-7-12(15(19)20)13(14(18(21)22)8(2)17-7)10-6-23-11-3-4-16-5-9(10)11/h3-6,13,17H,1-2H3,(H,19,20).
What are the key properties of 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19865443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).