3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one

C19H10ClN3O4S — CID 87434955

IUPAC3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one
SMILESO=C(c1ccccc1)c1c([N+](=O)[O-])sc2c1ccc(=O)n2-c1ccc(Cl)nc1
InChIInChI=1S/C19H10ClN3O4S/c20-14-8-6-12(10-21-14)22-15(24)9-7-13-16(19(23(26)27)28-18(13)22)17(25)11-4-2-1-3-5-11/h1-10H
InChIKeyVUCMMKJSSUVSOL-UHFFFAOYSA-N
MW411.83 g/mol
LogP4.24
Rot. Bonds4

About 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one

3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one (PubChem CID 87434955) has the molecular formula C19H10ClN3O4S and a molecular weight of 411.83 g/mol. Its IUPAC name is 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one
PubChem CID87434955
Molecular FormulaC19H10ClN3O4S
Molecular Weight411.83 g/mol
Exact Mass411.01
IUPAC Name3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one
SMILESO=C(c1ccccc1)c1c([N+](=O)[O-])sc2c1ccc(=O)n2-c1ccc(Cl)nc1
InChIInChI=1S/C19H10ClN3O4S/c20-14-8-6-12(10-21-14)22-15(24)9-7-13-16(19(23(26)27)28-18(13)22)17(25)11-4-2-1-3-5-11/h1-10H
InChIKeyVUCMMKJSSUVSOL-UHFFFAOYSA-N
XLogP4.24
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one (CID 87434955) is 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one is O=C(c1ccccc1)c1c([N+](=O)[O-])sc2c1ccc(=O)n2-c1ccc(Cl)nc1.
What is the InChIKey of 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one?
The InChIKey is VUCMMKJSSUVSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClN3O4S/c20-14-8-6-12(10-21-14)22-15(24)9-7-13-16(19(23(26)27)28-18(13)22)17(25)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one?
3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one has a molecular weight of 411.83 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-7-(6-chloro-3-pyridinyl)-2-nitrothieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 87434955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).