1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione

C25H21N3O3S2 — CID 136805166

About 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione

1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (PubChem CID 136805166) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
• PubChem CID: 136805166
• Molecular Formula: C25H21N3O3S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.10
• IUPAC Name: 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
• SMILES: Cc1cc(C)cc(-n2c(O)c(C3=Nc4ccccc4S[C@@H](c4cccs4)C3)c(=O)[nH]c2=O)c1
• InChI: InChI=1S/C25H21N3O3S2/c1-14-10-15(2)12-16(11-14)28-24(30)22(23(29)27-25(28)31)18-13-21(20-8-5-9-32-20)33-19-7-4-3-6-17(19)26-18/h3-12,21,30H,13H2,1-2H3,(H,27,29,31)/t21-/m1/s1
• InChIKey: KPVROCORGAURRP-OAQYLSRUSA-N
• XLogP: 5.27
• TPSA: 87.45 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	475.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (CID 136805166) is 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is Cc1cc(C)cc(-n2c(O)c(C3=Nc4ccccc4S[C@@H](c4cccs4)C3)c(=O)[nH]c2=O)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?

The InChIKey is KPVROCORGAURRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-14-10-15(2)12-16(11-14)28-24(30)22(23(29)27-25(28)31)18-13-21(20-8-5-9-32-20)33-19-7-4-3-6-17(19)26-18/h3-12,21,30H,13H2,1-2H3,(H,27,29,31)/t21-/m1/s1.

What are the key properties of 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?

1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione has a molecular weight of 475.60 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).