5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid

C16H11BrN2O4S — CID 167730398

IUPAC5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(Nc1c(C(=O)O)sc2ncc(Br)cc12)OCc1ccccc1
InChIInChI=1S/C16H11BrN2O4S/c17-10-6-11-12(13(15(20)21)24-14(11)18-7-10)19-16(22)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,22)(H,20,21)
InChIKeyPKECSATXQZOVID-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.51
Rot. Bonds4

About 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid

5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 167730398) has the molecular formula C16H11BrN2O4S and a molecular weight of 407.25 g/mol. Its IUPAC name is 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID167730398
Molecular FormulaC16H11BrN2O4S
Molecular Weight407.25 g/mol
Exact Mass405.96
IUPAC Name5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(Nc1c(C(=O)O)sc2ncc(Br)cc12)OCc1ccccc1
InChIInChI=1S/C16H11BrN2O4S/c17-10-6-11-12(13(15(20)21)24-14(11)18-7-10)19-16(22)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,22)(H,20,21)
InChIKeyPKECSATXQZOVID-UHFFFAOYSA-N
XLogP4.51
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(5-bromo-3-chloro-2-pyridinyl)carbamate
CID 91757699
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CID 130581136
benzyl N-(4-bromo-2,6-dimethoxyphenyl)carbamate
CID 22933103
5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid
CID 167740348
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
benzyl N-(2-bromophenyl)carbamate
CID 4935706
methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
CID 58191419
benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171857015
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
3-(phenylmethoxycarbonylamino)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 165478092

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid (CID 167730398) is 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid is O=C(Nc1c(C(=O)O)sc2ncc(Br)cc12)OCc1ccccc1.
What is the InChIKey of 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is PKECSATXQZOVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4S/c17-10-6-11-12(13(15(20)21)24-14(11)18-7-10)19-16(22)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,22)(H,20,21).
What are the key properties of 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid?
5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 407.25 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 167730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).