7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one

C26H21NO5S — CID 136906107

About 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one

7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one (PubChem CID 136906107) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one
• PubChem CID: 136906107
• Molecular Formula: C26H21NO5S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.11
• IUPAC Name: 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one
• SMILES: COc1cc([C@@H]2CC(c3c(O)ccc4c(C)cc(=O)oc34)=Nc3ccccc3S2)ccc1O
• InChI: InChI=1S/C26H21NO5S/c1-14-11-24(30)32-26-16(14)8-10-20(29)25(26)18-13-23(15-7-9-19(28)21(12-15)31-2)33-22-6-4-3-5-17(22)27-18/h3-12,23,28-29H,13H2,1-2H3/t23-/m0/s1
• InChIKey: ZAWDNBANNVHJKB-QHCPKHFHSA-N
• XLogP: 5.88
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one?

The IUPAC name of 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one (CID 136906107) is 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one.

What is the SMILES notation for 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one?

The canonical SMILES for 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one is COc1cc([C@@H]2CC(c3c(O)ccc4c(C)cc(=O)oc34)=Nc3ccccc3S2)ccc1O.

What is the InChIKey of 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one?

The InChIKey is ZAWDNBANNVHJKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-14-11-24(30)32-26-16(14)8-10-20(29)25(26)18-13-23(15-7-9-19(28)21(12-15)31-2)33-22-6-4-3-5-17(22)27-18/h3-12,23,28-29H,13H2,1-2H3/t23-/m0/s1.

What are the key properties of 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one?

7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one has a molecular weight of 459.52 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one is sourced from PubChem (CID 136906107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).