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

C22H22ClN3O5S — CID 124553303

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

N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 124553303) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 124553303
• Molecular Formula: C22H22ClN3O5S
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.10
• IUPAC Name: N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(Cl)c1O[C@H](C)CC
• InChI: InChI=1S/C22H22ClN3O5S/c1-4-13(3)31-21-17(23)8-14(9-18(21)30-5-2)12-24-25-22(27)20-11-15-10-16(26(28)29)6-7-19(15)32-20/h6-13H,4-5H2,1-3H3,(H,25,27)/b24-12-/t13-/m1/s1
• InChIKey: LMWYQKXBNXKXIC-IFUVNARDSA-N
• XLogP: 5.80
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	5.80
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)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 124553303) is N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(Cl)c1O[C@H](C)CC.

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

The InChIKey is LMWYQKXBNXKXIC-IFUVNARDSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-4-13(3)31-21-17(23)8-14(9-18(21)30-5-2)12-24-25-22(27)20-11-15-10-16(26(28)29)6-7-19(15)32-20/h6-13H,4-5H2,1-3H3,(H,25,27)/b24-12-/t13-/m1/s1.

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

N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124553303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).