methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate

C12H12BrN3O3S — CID 175200890

IUPACmethyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(N)CNC(=O)c1cc2nccc(Br)c2s1
InChIInChI=1S/C12H12BrN3O3S/c1-19-12(18)7(14)5-16-11(17)9-4-8-10(20-9)6(13)2-3-15-8/h2-4,7H,5,14H2,1H3,(H,16,17)
InChIKeyQJXINOONUOKYBL-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate

methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate (PubChem CID 175200890) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
PubChem CID175200890
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Namemethyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(N)CNC(=O)c1cc2nccc(Br)c2s1
InChIInChI=1S/C12H12BrN3O3S/c1-19-12(18)7(14)5-16-11(17)9-4-8-10(20-9)6(13)2-3-15-8/h2-4,7H,5,14H2,1H3,(H,16,17)
InChIKeyQJXINOONUOKYBL-UHFFFAOYSA-N
XLogP1.29
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate (CID 175200890) is methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate is COC(=O)C(N)CNC(=O)c1cc2nccc(Br)c2s1.
What is the InChIKey of methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
The InChIKey is QJXINOONUOKYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-19-12(18)7(14)5-16-11(17)9-4-8-10(20-9)6(13)2-3-15-8/h2-4,7H,5,14H2,1H3,(H,16,17).
What are the key properties of methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate has a molecular weight of 358.22 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 175200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).