N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide

C24H18ClN3O3S — CID 44722860

About N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide

N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 44722860) has the molecular formula C24H18ClN3O3S and a molecular weight of 463.95 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
• PubChem CID: 44722860
• Molecular Formula: C24H18ClN3O3S
• Molecular Weight: 463.95 g/mol
• Exact Mass: 463.08
• IUPAC Name: N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
• SMILES: COc1ccc2nc(Cl)c(/C=N/NC(=O)c3cc4c(s3)-c3cc(C)ccc3OC4)cc2c1
• InChI: InChI=1S/C24H18ClN3O3S/c1-13-3-6-20-18(7-13)22-16(12-31-20)10-21(32-22)24(29)28-26-11-15-8-14-9-17(30-2)4-5-19(14)27-23(15)25/h3-11H,12H2,1-2H3,(H,28,29)/b26-11+
• InChIKey: NMTIMRZUIJRXMO-KBKYJPHKSA-N
• XLogP: 5.59
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?

The IUPAC name of N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide (CID 44722860) is N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide.

What is the SMILES notation for N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?

The canonical SMILES for N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide is COc1ccc2nc(Cl)c(/C=N/NC(=O)c3cc4c(s3)-c3cc(C)ccc3OC4)cc2c1.

What is the InChIKey of N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?

The InChIKey is NMTIMRZUIJRXMO-KBKYJPHKSA-N. The full InChI is InChI=1S/C24H18ClN3O3S/c1-13-3-6-20-18(7-13)22-16(12-31-20)10-21(32-22)24(29)28-26-11-15-8-14-9-17(30-2)4-5-19(14)27-23(15)25/h3-11H,12H2,1-2H3,(H,28,29)/b26-11+.

What are the key properties of N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?

N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 463.95 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 44722860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).