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

C23H15ClN2O4S — CID 44722867

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

8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 44722867) has the molecular formula C23H15ClN2O4S and a molecular weight of 450.90 g/mol. Its IUPAC name is 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide
• PubChem CID: 44722867
• Molecular Formula: C23H15ClN2O4S
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.04
• IUPAC Name: 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide
• SMILES: Cc1ccc2occ(/C=N/NC(=O)c3cc4c(s3)-c3cc(Cl)ccc3OC4)c(=O)c2c1
• InChI: InChI=1S/C23H15ClN2O4S/c1-12-2-4-18-16(6-12)21(27)14(11-30-18)9-25-26-23(28)20-7-13-10-29-19-5-3-15(24)8-17(19)22(13)31-20/h2-9,11H,10H2,1H3,(H,26,28)/b25-9+
• InChIKey: BHZSLTDLGACZRA-YCPBAFNGSA-N
• XLogP: 5.14
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide?

The IUPAC name of 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide (CID 44722867) is 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide.

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

The canonical SMILES for 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide is Cc1ccc2occ(/C=N/NC(=O)c3cc4c(s3)-c3cc(Cl)ccc3OC4)c(=O)c2c1.

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

The InChIKey is BHZSLTDLGACZRA-YCPBAFNGSA-N. The full InChI is InChI=1S/C23H15ClN2O4S/c1-12-2-4-18-16(6-12)21(27)14(11-30-18)9-25-26-23(28)20-7-13-10-29-19-5-3-15(24)8-17(19)22(13)31-20/h2-9,11H,10H2,1H3,(H,26,28)/b25-9+.

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

8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 450.90 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 44722867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).