4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid

C15H14BrF2N3O4S — CID 155026405

IUPAC4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCn1cc(Br)c2sc(C(=O)NC3CCN(C(=O)O)CC3(F)F)cc2c1=O
InChIInChI=1S/C15H14BrF2N3O4S/c1-20-5-8(16)11-7(13(20)23)4-9(26-11)12(22)19-10-2-3-21(14(24)25)6-15(10,17)18/h4-5,10H,2-3,6H2,1H3,(H,19,22)(H,24,25)
InChIKeyHJZYHLQVIFTHHF-UHFFFAOYSA-N
MW450.26 g/mol
LogP2.48
Rot. Bonds2

About 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid

4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 155026405) has the molecular formula C15H14BrF2N3O4S and a molecular weight of 450.26 g/mol. Its IUPAC name is 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID155026405
Molecular FormulaC15H14BrF2N3O4S
Molecular Weight450.26 g/mol
Exact Mass448.99
IUPAC Name4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCn1cc(Br)c2sc(C(=O)NC3CCN(C(=O)O)CC3(F)F)cc2c1=O
InChIInChI=1S/C15H14BrF2N3O4S/c1-20-5-8(16)11-7(13(20)23)4-9(26-11)12(22)19-10-2-3-21(14(24)25)6-15(10,17)18/h4-5,10H,2-3,6H2,1H3,(H,19,22)(H,24,25)
InChIKeyHJZYHLQVIFTHHF-UHFFFAOYSA-N
XLogP2.48
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-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

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid (CID 155026405) is 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid is Cn1cc(Br)c2sc(C(=O)NC3CCN(C(=O)O)CC3(F)F)cc2c1=O.
What is the InChIKey of 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is HJZYHLQVIFTHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N3O4S/c1-20-5-8(16)11-7(13(20)23)4-9(26-11)12(22)19-10-2-3-21(14(24)25)6-15(10,17)18/h4-5,10H,2-3,6H2,1H3,(H,19,22)(H,24,25).
What are the key properties of 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid?
4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 450.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 155026405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).