[1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate

C29H32FNO6S2 — CID 171442721

IUPAC[1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)C(C)(C)OC=O)ccc2C)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C29H32FNO6S2/c1-6-22-16-31(39(34,35)28-23(30)8-7-9-24(28)37-22)15-21-14-20(11-10-18(21)2)27(29(4,5)36-17-32)26-13-12-25(38-26)19(3)33/h7-14,17,22,27H,6,15-16H2,1-5H3/t22-,27?/m1/s1
InChIKeyZJRVDRUDZBGBQL-XVPAFAEQSA-N
MW573.71 g/mol
LogP5.84
Rot. Bonds9

About [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate

[1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate (PubChem CID 171442721) has the molecular formula C29H32FNO6S2 and a molecular weight of 573.71 g/mol. Its IUPAC name is [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Name[1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate
PubChem CID171442721
Molecular FormulaC29H32FNO6S2
Molecular Weight573.71 g/mol
Exact Mass573.17
IUPAC Name[1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)C(C)(C)OC=O)ccc2C)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C29H32FNO6S2/c1-6-22-16-31(39(34,35)28-23(30)8-7-9-24(28)37-22)15-21-14-20(11-10-18(21)2)27(29(4,5)36-17-32)26-13-12-25(38-26)19(3)33/h7-14,17,22,27H,6,15-16H2,1-5H3/t22-,27?/m1/s1
InChIKeyZJRVDRUDZBGBQL-XVPAFAEQSA-N
XLogP5.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate?
The IUPAC name of [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate (CID 171442721) is [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate.
What is the SMILES notation for [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate?
The canonical SMILES for [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate is CC[C@@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)C(C)(C)OC=O)ccc2C)S(=O)(=O)c2c(F)cccc2O1.
What is the InChIKey of [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate?
The InChIKey is ZJRVDRUDZBGBQL-XVPAFAEQSA-N. The full InChI is InChI=1S/C29H32FNO6S2/c1-6-22-16-31(39(34,35)28-23(30)8-7-9-24(28)37-22)15-21-14-20(11-10-18(21)2)27(29(4,5)36-17-32)26-13-12-25(38-26)19(3)33/h7-14,17,22,27H,6,15-16H2,1-5H3/t22-,27?/m1/s1.
What are the key properties of [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate?
[1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate has a molecular weight of 573.71 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-acetylthiophen-2-yl)-1-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 171442721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).