N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C23H16N4O4S2 — CID 40982929

About N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 40982929) has the molecular formula C23H16N4O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 40982929
• Molecular Formula: C23H16N4O4S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.06
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1
• InChI: InChI=1S/C23H16N4O4S2/c1-31-17-5-6-18-20(11-17)33-23(25-18)26(13-14-3-2-8-24-12-14)22(28)21-10-15-9-16(27(29)30)4-7-19(15)32-21/h2-12H,13H2,1H3
• InChIKey: YRDQXXTYOHMJMM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 98.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 40982929) is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is YRDQXXTYOHMJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S2/c1-31-17-5-6-18-20(11-17)33-23(25-18)26(13-14-3-2-8-24-12-14)22(28)21-10-15-9-16(27(29)30)4-7-19(15)32-21/h2-12H,13H2,1H3.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40982929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).