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]propanoic acid

C27H28FNO6S2 — CID 155466527

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]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(F)c(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C27H28FNO6S2/c1-4-20-15-29(37(33,34)25-8-6-5-7-23(25)35-20)14-19-11-18(10-9-16(19)2)21(12-26(31)32)24-13-22(28)27(36-24)17(3)30/h5-11,13,20-21H,4,12,14-15H2,1-3H3,(H,31,32)/t20-,21?/m1/s1
InChIKeyVYYNFEWQQNYGEU-VQCQRNETSA-N
MW545.65 g/mol
LogP5.37
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]propanoic 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]propanoic acid (PubChem CID 155466527) has the molecular formula C27H28FNO6S2 and a molecular weight of 545.65 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]propanoic 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]propanoic acid
PubChem CID155466527
Molecular FormulaC27H28FNO6S2
Molecular Weight545.65 g/mol
Exact Mass545.13
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]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(F)c(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C27H28FNO6S2/c1-4-20-15-29(37(33,34)25-8-6-5-7-23(25)35-20)14-19-11-18(10-9-16(19)2)21(12-26(31)32)24-13-22(28)27(36-24)17(3)30/h5-11,13,20-21H,4,12,14-15H2,1-3H3,(H,31,32)/t20-,21?/m1/s1
InChIKeyVYYNFEWQQNYGEU-VQCQRNETSA-N
XLogP5.37
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.37
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]propanoic 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]propanoic 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]propanoic acid (CID 155466527) 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]propanoic 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]propanoic 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]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(F)c(C(C)=O)s3)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]propanoic acid?
The InChIKey is VYYNFEWQQNYGEU-VQCQRNETSA-N. The full InChI is InChI=1S/C27H28FNO6S2/c1-4-20-15-29(37(33,34)25-8-6-5-7-23(25)35-20)14-19-11-18(10-9-16(19)2)21(12-26(31)32)24-13-22(28)27(36-24)17(3)30/h5-11,13,20-21H,4,12,14-15H2,1-3H3,(H,31,32)/t20-,21?/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]propanoic 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]propanoic acid has a molecular weight of 545.65 g/mol, XLogP of 5.37, 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]propanoic acid is sourced from PubChem (CID 155466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).