ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate

C11H14N2O3S — CID 88537650

IUPACethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-3-16-11(15)7(2)13-9(14)8-5-4-6-12-10(8)17/h4-7H,3H2,1-2H3,(H,12,17)(H,13,14)/t7-/m0/s1
InChIKeyJEPSDICWUJAMQV-ZETCQYMHSA-N
MW254.31 g/mol
LogP1.43
Rot. Bonds4

About ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate

ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate (PubChem CID 88537650) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
PubChem CID88537650
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Nameethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-3-16-11(15)7(2)13-9(14)8-5-4-6-12-10(8)17/h4-7H,3H2,1-2H3,(H,12,17)(H,13,14)/t7-/m0/s1
InChIKeyJEPSDICWUJAMQV-ZETCQYMHSA-N
XLogP1.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
CID 102560844
ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679346
ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
CID 80717900
ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
CID 59756243
ethyl 2-[[2-(ethylamino)benzoyl]amino]propanoate
CID 63108435
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057769
N-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99715550
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
CID 77228632
pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 67377626

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate (CID 88537650) is ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
The InChIKey is JEPSDICWUJAMQV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-16-11(15)7(2)13-9(14)8-5-4-6-12-10(8)17/h4-7H,3H2,1-2H3,(H,12,17)(H,13,14)/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate has a molecular weight of 254.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 88537650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).