3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C29H32FNO6S2 — CID 155466795

IUPAC3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C29H32FNO6S2/c1-6-21-16-31(39(35,36)25-10-8-7-9-23(25)37-21)15-20-13-19(12-11-17(20)2)26(29(4,5)28(33)34)24-14-22(30)27(38-24)18(3)32/h7-14,21,26H,6,15-16H2,1-5H3,(H,33,34)/t21-,26?/m1/s1
InChIKeyVARRBXFJQLPPCL-OSMGYRLQSA-N
MW573.71 g/mol
LogP6.00
Rot. Bonds8

About 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 155466795) has the molecular formula C29H32FNO6S2 and a molecular weight of 573.71 g/mol. Its IUPAC name is 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID155466795
Molecular FormulaC29H32FNO6S2
Molecular Weight573.71 g/mol
Exact Mass573.17
IUPAC Name3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C29H32FNO6S2/c1-6-21-16-31(39(35,36)25-10-8-7-9-23(25)37-21)15-20-13-19(12-11-17(20)2)26(29(4,5)28(33)34)24-14-22(30)27(38-24)18(3)32/h7-14,21,26H,6,15-16H2,1-5H3,(H,33,34)/t21-,26?/m1/s1
InChIKeyVARRBXFJQLPPCL-OSMGYRLQSA-N
XLogP6.00
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 155466795) is 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is VARRBXFJQLPPCL-OSMGYRLQSA-N. The full InChI is InChI=1S/C29H32FNO6S2/c1-6-21-16-31(39(35,36)25-10-8-7-9-23(25)37-21)15-20-13-19(12-11-17(20)2)26(29(4,5)28(33)34)24-14-22(30)27(38-24)18(3)32/h7-14,21,26H,6,15-16H2,1-5H3,(H,33,34)/t21-,26?/m1/s1.
What are the key properties of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 573.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155466795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).