ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate

C29H36N2O6S — CID 118170456

About ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate

ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate (PubChem CID 118170456) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
• PubChem CID: 118170456
• Molecular Formula: C29H36N2O6S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.23
• IUPAC Name: ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CC(CC)Oc3ccccc3S2(O)O)c1)c1ccn(C)c(=O)c1
• InChI: InChI=1S/C29H36N2O6S/c1-5-24-19-31(38(34,35)27-10-8-7-9-26(27)37-24)18-23-15-21(12-11-20(23)3)25(17-29(33)36-6-2)22-13-14-30(4)28(32)16-22/h7-16,24-25,34-35H,5-6,17-19H2,1-4H3
• InChIKey: OGKHPNBKPQABGB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?

The IUPAC name of ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate (CID 118170456) is ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate.

What is the SMILES notation for ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?

The canonical SMILES for ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(CC)Oc3ccccc3S2(O)O)c1)c1ccn(C)c(=O)c1.

What is the InChIKey of ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?

The InChIKey is OGKHPNBKPQABGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-5-24-19-31(38(34,35)27-10-8-7-9-26(27)37-24)18-23-15-21(12-11-20(23)3)25(17-29(33)36-6-2)22-13-14-30(4)28(32)16-22/h7-16,24-25,34-35H,5-6,17-19H2,1-4H3.

What are the key properties of ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?

ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate has a molecular weight of 540.68 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate is sourced from PubChem (CID 118170456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).