6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one

C24H25N3O5S2 — CID 136879715

About 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one

6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one (PubChem CID 136879715) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one
• PubChem CID: 136879715
• Molecular Formula: C24H25N3O5S2
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.12
• IUPAC Name: 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one
• SMILES: COc1cc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC
• InChI: InChI=1S/C24H25N3O5S2/c1-26-22(28)20(23(29)27(2)24(26)33)15-12-19(34-18-9-7-6-8-14(18)25-15)13-10-16(30-3)21(32-5)17(11-13)31-4/h6-11,19,28H,12H2,1-5H3/t19-/m0/s1
• InChIKey: JAJNUMQAZHDWIN-IBGZPJMESA-N
• XLogP: 4.54
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one?

The IUPAC name of 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one (CID 136879715) is 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one?

The canonical SMILES for 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one is COc1cc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC.

What is the InChIKey of 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one?

The InChIKey is JAJNUMQAZHDWIN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-26-22(28)20(23(29)27(2)24(26)33)15-12-19(34-18-9-7-6-8-14(18)25-15)13-10-16(30-3)21(32-5)17(11-13)31-4/h6-11,19,28H,12H2,1-5H3/t19-/m0/s1.

What are the key properties of 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one?

6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one has a molecular weight of 499.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one is sourced from PubChem (CID 136879715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).