(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

C17H14BrF3N2O4S — CID 87714902

IUPAC(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)[C@H]1c2c(Br)csc2[C@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C17H14BrF3N2O4S/c18-10-8-28-14-11(22-27-7-9-4-2-1-3-5-9)6-23(16(26)17(19,20)21)13(12(10)14)15(24)25/h1-5,8,11,13,22H,6-7H2,(H,24,25)/t11-,13-/m1/s1
InChIKeyWDUJXUIWVKCUJH-DGCLKSJQSA-N
MW479.27 g/mol
LogP3.80
Rot. Bonds5

About (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 87714902) has the molecular formula C17H14BrF3N2O4S and a molecular weight of 479.27 g/mol. Its IUPAC name is (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID87714902
Molecular FormulaC17H14BrF3N2O4S
Molecular Weight479.27 g/mol
Exact Mass477.98
IUPAC Name(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)[C@H]1c2c(Br)csc2[C@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C17H14BrF3N2O4S/c18-10-8-28-14-11(22-27-7-9-4-2-1-3-5-9)6-23(16(26)17(19,20)21)13(12(10)14)15(24)25/h1-5,8,11,13,22H,6-7H2,(H,24,25)/t11-,13-/m1/s1
InChIKeyWDUJXUIWVKCUJH-DGCLKSJQSA-N
XLogP3.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid
CID 87714962
(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 118084573
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 122530215
7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid
CID 87793309
(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 122227086
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate
CID 101489798
benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
CID 22077931

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 87714902) is (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is O=C(O)[C@H]1c2c(Br)csc2[C@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is WDUJXUIWVKCUJH-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H14BrF3N2O4S/c18-10-8-28-14-11(22-27-7-9-4-2-1-3-5-9)6-23(16(26)17(19,20)21)13(12(10)14)15(24)25/h1-5,8,11,13,22H,6-7H2,(H,24,25)/t11-,13-/m1/s1.
What are the key properties of (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 479.27 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 87714902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).