N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C21H20BrN3O5S — CID 126389156

About N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126389156) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126389156
• Molecular Formula: C21H20BrN3O5S
• Molecular Weight: 506.38 g/mol
• Exact Mass: 505.03
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CC[C@@H](C)Oc1c(Br)cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC
• InChI: InChI=1S/C21H20BrN3O5S/c1-4-12(2)30-20-16(22)7-13(8-17(20)29-3)11-23-24-21(26)19-10-14-9-15(25(27)28)5-6-18(14)31-19/h5-12H,4H2,1-3H3,(H,24,26)/b23-11-/t12-/m1/s1
• InChIKey: DQMUTMMWZKLNOE-RMJYUUNHSA-N
• XLogP: 5.52
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126389156) is N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CC[C@@H](C)Oc1c(Br)cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is DQMUTMMWZKLNOE-RMJYUUNHSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-4-12(2)30-20-16(22)7-13(8-17(20)29-3)11-23-24-21(26)19-10-14-9-15(25(27)28)5-6-18(14)31-19/h5-12H,4H2,1-3H3,(H,24,26)/b23-11-/t12-/m1/s1.

What are the key properties of N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 506.38 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126389156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).