3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid

C15H15BrN4O3S — CID 91312336

IUPAC3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESN#Cc1cnc(NC2CCCN(C(=O)O)C2CO)c2cc(Br)sc12
InChIInChI=1S/C15H15BrN4O3S/c16-12-4-9-13(24-12)8(5-17)6-18-14(9)19-10-2-1-3-20(15(22)23)11(10)7-21/h4,6,10-11,21H,1-3,7H2,(H,18,19)(H,22,23)
InChIKeyXUKGPAZDLSRRDD-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.85
Rot. Bonds3

About 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid

3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 91312336) has the molecular formula C15H15BrN4O3S and a molecular weight of 411.28 g/mol. Its IUPAC name is 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid
PubChem CID91312336
Molecular FormulaC15H15BrN4O3S
Molecular Weight411.28 g/mol
Exact Mass410.00
IUPAC Name3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESN#Cc1cnc(NC2CCCN(C(=O)O)C2CO)c2cc(Br)sc12
InChIInChI=1S/C15H15BrN4O3S/c16-12-4-9-13(24-12)8(5-17)6-18-14(9)19-10-2-1-3-20(15(22)23)11(10)7-21/h4,6,10-11,21H,1-3,7H2,(H,18,19)(H,22,23)
InChIKeyXUKGPAZDLSRRDD-UHFFFAOYSA-N
XLogP2.85
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid (CID 91312336) is 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid is N#Cc1cnc(NC2CCCN(C(=O)O)C2CO)c2cc(Br)sc12.
What is the InChIKey of 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The InChIKey is XUKGPAZDLSRRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3S/c16-12-4-9-13(24-12)8(5-17)6-18-14(9)19-10-2-1-3-20(15(22)23)11(10)7-21/h4,6,10-11,21H,1-3,7H2,(H,18,19)(H,22,23).
What are the key properties of 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 411.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 91312336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).