methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate

C23H24ClFN2O5S — CID 135133857

About methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate

methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate (PubChem CID 135133857) has the molecular formula C23H24ClFN2O5S and a molecular weight of 494.97 g/mol. Its IUPAC name is methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
• PubChem CID: 135133857
• Molecular Formula: C23H24ClFN2O5S
• Molecular Weight: 494.97 g/mol
• Exact Mass: 494.11
• IUPAC Name: methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
• SMILES: COC(=O)c1cc2c(cc1F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H24ClFN2O5S/c1-23(2,3)32-22(30)26-17-12-33-19-10-16(25)15(21(29)31-4)9-18(19)27(20(17)28)11-13-5-7-14(24)8-6-13/h5-10,17H,11-12H2,1-4H3,(H,26,30)/t17-/m0/s1
• InChIKey: KGEVMERWOFLTFH-KRWDZBQOSA-N
• XLogP: 4.80
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.97
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate?

The IUPAC name of methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate (CID 135133857) is methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate.

What is the SMILES notation for methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate?

The canonical SMILES for methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate is COC(=O)c1cc2c(cc1F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.

What is the InChIKey of methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate?

The InChIKey is KGEVMERWOFLTFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClFN2O5S/c1-23(2,3)32-22(30)26-17-12-33-19-10-16(25)15(21(29)31-4)9-18(19)27(20(17)28)11-13-5-7-14(24)8-6-13/h5-10,17H,11-12H2,1-4H3,(H,26,30)/t17-/m0/s1.

What are the key properties of methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate?

methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate has a molecular weight of 494.97 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 135133857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).