5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C25H22ClF5N2O8S — CID 175993328

IUPAC5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)OCc1ccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClF2N2O6S.C2HF3O2/c1-9(2)18(27)23(32)34-7-10-3-4-15-16(17(10)24)12(20(35-15)22(30)31)8-33-19-13(25)5-11(21(28)29)6-14(19)26;3-2(4,5)1(6)7/h3-6,9,18H,7-8,27H2,1-2H3,(H2,28,29)(H,30,31);(H,6,7)/t18-;/m0./s1
InChIKeyXFDFBBJVXJMHEX-FERBBOLQSA-N
MW640.97 g/mol
LogP4.87
Rot. Bonds9

About 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175993328) has the molecular formula C25H22ClF5N2O8S and a molecular weight of 640.97 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175993328
Molecular FormulaC25H22ClF5N2O8S
Molecular Weight640.97 g/mol
Exact Mass640.07
IUPAC Name5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)OCc1ccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClF2N2O6S.C2HF3O2/c1-9(2)18(27)23(32)34-7-10-3-4-15-16(17(10)24)12(20(35-15)22(30)31)8-33-19-13(25)5-11(21(28)29)6-14(19)26;3-2(4,5)1(6)7/h3-6,9,18H,7-8,27H2,1-2H3,(H2,28,29)(H,30,31);(H,6,7)/t18-;/m0./s1
InChIKeyXFDFBBJVXJMHEX-FERBBOLQSA-N
XLogP4.87
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.97
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
CID 175101112
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 160518001
methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 176689298
2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate
CID 175098660
[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
CID 162151844
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate
CID 166646036
3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzamide
CID 91682781
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850
4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888562
2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
CID 130816481
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175993328) is 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)OCc1ccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XFDFBBJVXJMHEX-FERBBOLQSA-N. The full InChI is InChI=1S/C23H21ClF2N2O6S.C2HF3O2/c1-9(2)18(27)23(32)34-7-10-3-4-15-16(17(10)24)12(20(35-15)22(30)31)8-33-19-13(25)5-11(21(28)29)6-14(19)26;3-2(4,5)1(6)7/h3-6,9,18H,7-8,27H2,1-2H3,(H2,28,29)(H,30,31);(H,6,7)/t18-;/m0./s1.
What are the key properties of 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 640.97 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175993328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).