methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate

C23H25ClN2O5S — CID 159576740

About methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate

methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate (PubChem CID 159576740) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate
• PubChem CID: 159576740
• Molecular Formula: C23H25ClN2O5S
• Molecular Weight: 476.98 g/mol
• Exact Mass: 476.12
• IUPAC Name: methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate
• SMILES: COC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H25ClN2O5S/c1-23(2,3)31-20(27)9-15-13-32-19-11-25-17(22(29)30-4)10-18(19)26(21(15)28)12-14-5-7-16(24)8-6-14/h5-8,10-11,15H,9,12-13H2,1-4H3/t15-/m0/s1
• InChIKey: SBPWCQNHDWXNJB-HNNXBMFYSA-N
• XLogP: 4.51
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate?

The IUPAC name of methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate (CID 159576740) is methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate.

What is the SMILES notation for methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate?

The canonical SMILES for methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate is COC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.

What is the InChIKey of methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate?

The InChIKey is SBPWCQNHDWXNJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-23(2,3)31-20(27)9-15-13-32-19-11-25-17(22(29)30-4)10-18(19)26(21(15)28)12-14-5-7-16(24)8-6-14/h5-8,10-11,15H,9,12-13H2,1-4H3/t15-/m0/s1.

What are the key properties of methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate?

methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate has a molecular weight of 476.98 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate is sourced from PubChem (CID 159576740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).