3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid

C15H15BrN2O3S — CID 87714962

IUPAC3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1NCC(NOCc2ccccc2)c2scc(Br)c21
InChIInChI=1S/C15H15BrN2O3S/c16-10-8-22-14-11(6-17-13(12(10)14)15(19)20)18-21-7-9-4-2-1-3-5-9/h1-5,8,11,13,17-18H,6-7H2,(H,19,20)
InChIKeyNCMJSECMVRTGHQ-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.00
Rot. Bonds5

About 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid

3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 87714962) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID87714962
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Name3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1NCC(NOCc2ccccc2)c2scc(Br)c21
InChIInChI=1S/C15H15BrN2O3S/c16-10-8-22-14-11(6-17-13(12(10)14)15(19)20)18-21-7-9-4-2-1-3-5-9/h1-5,8,11,13,17-18H,6-7H2,(H,19,20)
InChIKeyNCMJSECMVRTGHQ-UHFFFAOYSA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 69345849
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
N-phenylmethoxy-2,3-dihydro-1H-inden-1-amine
CID 82710227
(2S,3S,4S)-4-hydroxy-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294721
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(phenylmethoxyamino)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-7-carboxylate
CID 153408296
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid (CID 87714962) is 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid is O=C(O)C1NCC(NOCc2ccccc2)c2scc(Br)c21.
What is the InChIKey of 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is NCMJSECMVRTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c16-10-8-22-14-11(6-17-13(12(10)14)15(19)20)18-21-7-9-4-2-1-3-5-9/h1-5,8,11,13,17-18H,6-7H2,(H,19,20).
What are the key properties of 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid?
3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 383.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 87714962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).