1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C14H11N3O4S — CID 8632569

IUPAC1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)s1
InChIInChI=1S/C14H11N3O4S/c1-8-3-12(9(2)22-8)13(18)7-16-6-11(17(20)21)4-10(5-15)14(16)19/h3-4,6H,7H2,1-2H3
InChIKeyDQVGQDFKLORDCX-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632569) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632569
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)s1
InChIInChI=1S/C14H11N3O4S/c1-8-3-12(9(2)22-8)13(18)7-16-6-11(17(20)21)4-10(5-15)14(16)19/h3-4,6H,7H2,1-2H3
InChIKeyDQVGQDFKLORDCX-UHFFFAOYSA-N
XLogP2.19
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632569) is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)s1.
What is the InChIKey of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is DQVGQDFKLORDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-8-3-12(9(2)22-8)13(18)7-16-6-11(17(20)21)4-10(5-15)14(16)19/h3-4,6H,7H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 317.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).