N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

C10H11BrN2O2S — CID 112582461

IUPACN-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCc2cccc(Br)n2)C1
InChIInChI=1S/C10H11BrN2O2S/c11-10-3-1-2-8(13-10)6-12-9-4-5-16(14,15)7-9/h1-5,9,12H,6-7H2
InChIKeyPKXNLRXBFVKBCY-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.24
Rot. Bonds3

About N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 112582461) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID112582461
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCc2cccc(Br)n2)C1
InChIInChI=1S/C10H11BrN2O2S/c11-10-3-1-2-8(13-10)6-12-9-4-5-16(14,15)7-9/h1-5,9,12H,6-7H2
InChIKeyPKXNLRXBFVKBCY-UHFFFAOYSA-N
XLogP1.24
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US10246456, Example 419
CID 118663587
(6-Bromopyridin-2-yl)methanesulfonamide
CID 87411302
4-[(6-Bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 87165698
N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
CID 118663588
(R)-N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
CID 118663589
N-[(1R,2S)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
CID 118663871
(R)-N-[(1R,2S)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
CID 118663872
(R)-N-[(1R)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
CID 118670657
(R)-N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
CID 118670697
2-bromo-6-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylsulfonyl]pyridine
CID 126623757
N-[(1R)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
CID 130226634
N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
CID 130226635

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 112582461) is N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCc2cccc(Br)n2)C1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is PKXNLRXBFVKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-10-3-1-2-8(13-10)6-12-9-4-5-16(14,15)7-9/h1-5,9,12H,6-7H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 303.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 112582461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).