ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate

C37H40N4O7S — CID 166172898

IUPACethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCO)c1C
InChIInChI=1S/C37H40N4O7S/c1-4-46-36(43)21-33(32-14-15-34-37(26(32)3)38-39-41(34)17-8-18-42)28-12-11-25(2)29(19-28)22-40-23-30-20-31(13-16-35(30)48-49(40,44)45)47-24-27-9-6-5-7-10-27/h5-7,9-16,19-20,33,42H,4,8,17-18,21-24H2,1-3H3
InChIKeyAQHWFHUGMGTWFB-UHFFFAOYSA-N
MW684.82 g/mol
LogP5.73
Rot. Bonds13

About ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate

ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166172898) has the molecular formula C37H40N4O7S and a molecular weight of 684.82 g/mol. Its IUPAC name is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate
PubChem CID166172898
Molecular FormulaC37H40N4O7S
Molecular Weight684.82 g/mol
Exact Mass684.26
IUPAC Nameethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCO)c1C
InChIInChI=1S/C37H40N4O7S/c1-4-46-36(43)21-33(32-14-15-34-37(26(32)3)38-39-41(34)17-8-18-42)28-12-11-25(2)29(19-28)22-40-23-30-20-31(13-16-35(30)48-49(40,44)45)47-24-27-9-6-5-7-10-27/h5-7,9-16,19-20,33,42H,4,8,17-18,21-24H2,1-3H3
InChIKeyAQHWFHUGMGTWFB-UHFFFAOYSA-N
XLogP5.73
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate (CID 166172898) is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCO)c1C.
What is the InChIKey of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate?
The InChIKey is AQHWFHUGMGTWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O7S/c1-4-46-36(43)21-33(32-14-15-34-37(26(32)3)38-39-41(34)17-8-18-42)28-12-11-25(2)29(19-28)22-40-23-30-20-31(13-16-35(30)48-49(40,44)45)47-24-27-9-6-5-7-10-27/h5-7,9-16,19-20,33,42H,4,8,17-18,21-24H2,1-3H3.
What are the key properties of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate?
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 684.82 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166172898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).