2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone

C18H16BrN3OS — CID 58448850

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone
SMILESNc1ncccc1NCc1cccc(CC(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C18H16BrN3OS/c19-17-7-6-16(24-17)15(23)10-12-3-1-4-13(9-12)11-22-14-5-2-8-21-18(14)20/h1-9,22H,10-11H2,(H2,20,21)
InChIKeyIQVYNNNXNXNOBB-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.53
Rot. Bonds6

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone (PubChem CID 58448850) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone
PubChem CID58448850
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone
SMILESNc1ncccc1NCc1cccc(CC(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C18H16BrN3OS/c19-17-7-6-16(24-17)15(23)10-12-3-1-4-13(9-12)11-22-14-5-2-8-21-18(14)20/h1-9,22H,10-11H2,(H2,20,21)
InChIKeyIQVYNNNXNXNOBB-UHFFFAOYSA-N
XLogP4.53
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-bromothiophene-2-carboxamide
CID 70234206
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58449100
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 58448614
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-quinoxalin-2-ylethanone
CID 58448620
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58448651
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone
CID 58448510
3-N-[(5-bromothiophen-2-yl)methyl]pyridine-2,3-diamine
CID 104540435
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
CID 58448942
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide
CID 143980472
1-(5-bromothiophen-2-yl)-2-(3-chlorophenyl)ethanone
CID 62504415
1-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)ethanone
CID 61078975
1-(5-bromothiophen-2-yl)-2-pyrimidin-2-ylethanone
CID 116833033

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone (CID 58448850) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone is Nc1ncccc1NCc1cccc(CC(=O)c2ccc(Br)s2)c1.
What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone?
The InChIKey is IQVYNNNXNXNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c19-17-7-6-16(24-17)15(23)10-12-3-1-4-13(9-12)11-22-14-5-2-8-21-18(14)20/h1-9,22H,10-11H2,(H2,20,21).
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone has a molecular weight of 402.32 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 58448850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).