(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 100628169) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	100628169
Molecular Formula	C25H22N2O4S
Molecular Weight	446.53 g/mol
Exact Mass	446.13
IUPAC Name	(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	O=C(c1ccsc1)c1coc2ccc(O)c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c12
InChI	InChI=1S/C25H22N2O4S/c28-21-4-5-22-24(19(13-31-22)25(30)16-6-7-32-14-16)18(21)12-26-9-15-8-17(11-26)20-2-1-3-23(29)27(20)10-15/h1-7,13-15,17,28H,8-12H2/t15-,17+/m1/s1
InChIKey	ZRTTYZNDJPHTRS-WBVHZDCISA-N
XLogP	4.21
TPSA	75.68 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 100628169) is (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccsc1)c1coc2ccc(O)c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c12.

What is the InChIKey of (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZRTTYZNDJPHTRS-WBVHZDCISA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-21-4-5-22-24(19(13-31-22)25(30)16-6-7-32-14-16)18(21)12-26-9-15-8-17(11-26)20-2-1-3-23(29)27(20)10-15/h1-7,13-15,17,28H,8-12H2/t15-,17+/m1/s1.

What are the key properties of (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 446.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 100628169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).