6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione

C23H21N3O5S — CID 136805119

About 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione

6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 136805119) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione
• PubChem CID: 136805119
• Molecular Formula: C23H21N3O5S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.12
• IUPAC Name: 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione
• SMILES: C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H21N3O5S/c1-3-10-26-22(29)20(21(28)25-23(26)30)15-12-19(13-8-9-17(31-2)16(27)11-13)32-18-7-5-4-6-14(18)24-15/h3-9,11,19,27,29H,1,10,12H2,2H3,(H,25,28,30)/t19-/m0/s1
• InChIKey: SWXLZQNACALGTF-IBGZPJMESA-N
• XLogP: 3.50
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione?

The IUPAC name of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione (CID 136805119) is 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione.

What is the SMILES notation for 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione?

The canonical SMILES for 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=O.

What is the InChIKey of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione?

The InChIKey is SWXLZQNACALGTF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-3-10-26-22(29)20(21(28)25-23(26)30)15-12-19(13-8-9-17(31-2)16(27)11-13)32-18-7-5-4-6-14(18)24-15/h3-9,11,19,27,29H,1,10,12H2,2H3,(H,25,28,30)/t19-/m0/s1.

What are the key properties of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione?

6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 451.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 136805119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).