N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide

C₂₀H₁₉NO₅S — CID 154583838

About N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 154583838) has the molecular formula C₂₀H₁₉NO₅S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide
• PubChem CID: 154583838
• Molecular Formula: C₂₀H₁₉NO₅S
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.10
• IUPAC Name: N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide
• SMILES: COc1cccc2cc(C(=O)NCC3(O)CCCc4sccc43)c(=O)oc12
• InChI: InChI=1S/C20H19NO5S/c1-25-15-5-2-4-12-10-13(19(23)26-17(12)15)18(22)21-11-20(24)8-3-6-16-14(20)7-9-27-16/h2,4-5,7,9-10,24H,3,6,8,11H2,1H3,(H,21,22)
• InChIKey: VHZOJNTZKUUANU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?

The IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 154583838) is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCC3(O)CCCc4sccc43)c(=O)oc12.

What is the InChIKey of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?

The InChIKey is VHZOJNTZKUUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-25-15-5-2-4-12-10-13(19(23)26-17(12)15)18(22)21-11-20(24)8-3-6-16-14(20)7-9-27-16/h2,4-5,7,9-10,24H,3,6,8,11H2,1H3,(H,21,22).

What are the key properties of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?

N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 154583838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154583838 — identifiers, structure, computed properties (public domain)

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