2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide

C12H14N2O2S2 — CID 124607487

IUPAC2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
SMILESCc1ccc(SCC(=O)N[C@H]2CCSC2=O)nc1
InChIInChI=1S/C12H14N2O2S2/c1-8-2-3-11(13-6-8)18-7-10(15)14-9-4-5-17-12(9)16/h2-3,6,9H,4-5,7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyQQFZKTOJYMUIQA-VIFPVBQESA-N
MW282.39 g/mol
LogP1.63
Rot. Bonds4

About 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide

2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide (PubChem CID 124607487) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
PubChem CID124607487
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
SMILESCc1ccc(SCC(=O)N[C@H]2CCSC2=O)nc1
InChIInChI=1S/C12H14N2O2S2/c1-8-2-3-11(13-6-8)18-7-10(15)14-9-4-5-17-12(9)16/h2-3,6,9H,4-5,7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyQQFZKTOJYMUIQA-VIFPVBQESA-N
XLogP1.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71316399
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 96510597
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 134007796
N-cyclopropyl-2-[[5-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]acetamide
CID 114234869
1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
CID 40596493
propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
CID 129318624
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 129479969
2-ethoxy-N-(2-oxothiolan-3-yl)acetamide
CID 655601
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
N-cyclopropyl-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 7759590
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43301392

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide (CID 124607487) is 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide is Cc1ccc(SCC(=O)N[C@H]2CCSC2=O)nc1.
What is the InChIKey of 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide?
The InChIKey is QQFZKTOJYMUIQA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-8-2-3-11(13-6-8)18-7-10(15)14-9-4-5-17-12(9)16/h2-3,6,9H,4-5,7H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide?
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide has a molecular weight of 282.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide is sourced from PubChem (CID 124607487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).