3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide

C22H13ClN4O4S — CID 17099044

About 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17099044) has the molecular formula C22H13ClN4O4S and a molecular weight of 464.89 g/mol. Its IUPAC name is 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 17099044
• Molecular Formula: C22H13ClN4O4S
• Molecular Weight: 464.89 g/mol
• Exact Mass: 464.03
• IUPAC Name: 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cccc1-c1nc2ncccc2o1
• InChI: InChI=1S/C22H13ClN4O4S/c1-11-12(22-26-20-16(31-22)9-4-10-24-20)5-2-7-14(11)25-21(28)19-17(23)13-6-3-8-15(27(29)30)18(13)32-19/h2-10H,1H3,(H,25,28)
• InChIKey: TWDMIRGEFOZPCL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide (CID 17099044) is 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)cccc1-c1nc2ncccc2o1.

What is the InChIKey of 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is TWDMIRGEFOZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN4O4S/c1-11-12(22-26-20-16(31-22)9-4-10-24-20)5-2-7-14(11)25-21(28)19-17(23)13-6-3-8-15(27(29)30)18(13)32-19/h2-10H,1H3,(H,25,28).

What are the key properties of 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 464.89 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17099044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).