1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C10H12BrN3OS — CID 168672242

IUPAC1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1c(Br)cncc1N1CC(CS)CC1=O
InChIInChI=1S/C10H12BrN3OS/c11-7-2-13-3-8(10(7)12)14-4-6(5-16)1-9(14)15/h2-3,6,16H,1,4-5H2,(H2,12,13)
InChIKeyCSDIMRKFSFDOIY-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.71
Rot. Bonds2

About 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672242) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672242
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1c(Br)cncc1N1CC(CS)CC1=O
InChIInChI=1S/C10H12BrN3OS/c11-7-2-13-3-8(10(7)12)14-4-6(5-16)1-9(14)15/h2-3,6,16H,1,4-5H2,(H2,12,13)
InChIKeyCSDIMRKFSFDOIY-UHFFFAOYSA-N
XLogP1.71
TPSA59.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(4-amino-5-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677750
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671788
1-(3-iodo-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671787
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(3-amino-5-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664180
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
[1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677754

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672242) is 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Nc1c(Br)cncc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is CSDIMRKFSFDOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c11-7-2-13-3-8(10(7)12)14-4-6(5-16)1-9(14)15/h2-3,6,16H,1,4-5H2,(H2,12,13).
What are the key properties of 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 302.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).