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

C20H17N3O3S — CID 136805198

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

6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (PubChem CID 136805198) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
• PubChem CID: 136805198
• Molecular Formula: C20H17N3O3S
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.10
• IUPAC Name: 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
• SMILES: Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H17N3O3S/c1-23-19(25)17(18(24)22-20(23)26)14-11-16(12-7-3-2-4-8-12)27-15-10-6-5-9-13(15)21-14/h2-10,16,25H,11H2,1H3,(H,22,24,26)/t16-/m1/s1
• InChIKey: YGZJWCBIULRLDF-MRXNPFEDSA-N
• XLogP: 3.14
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (CID 136805198) is 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O.

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

The InChIKey is YGZJWCBIULRLDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-23-19(25)17(18(24)22-20(23)26)14-11-16(12-7-3-2-4-8-12)27-15-10-6-5-9-13(15)21-14/h2-10,16,25H,11H2,1H3,(H,22,24,26)/t16-/m1/s1.

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

6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione has a molecular weight of 379.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136805198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).