ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate

C13H18N2O3S — CID 102560844

IUPACethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
SMILESCCOC(=O)CCC(C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C13H18N2O3S/c1-3-18-11(16)7-6-9(2)15-12(17)10-5-4-8-14-13(10)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,19)(H,15,17)
InChIKeyXWIXJSULNWWXFH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate

ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate (PubChem CID 102560844) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
PubChem CID102560844
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Nameethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
SMILESCCOC(=O)CCC(C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C13H18N2O3S/c1-3-18-11(16)7-6-9(2)15-12(17)10-5-4-8-14-13(10)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,19)(H,15,17)
InChIKeyXWIXJSULNWWXFH-UHFFFAOYSA-N
XLogP2.21
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.21
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 (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198
ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679346
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057769
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
CID 77228632
N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 102559752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate?
The IUPAC name of ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate (CID 102560844) is ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate.
What is the SMILES notation for ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate?
The canonical SMILES for ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate is CCOC(=O)CCC(C)NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate?
The InChIKey is XWIXJSULNWWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-18-11(16)7-6-9(2)15-12(17)10-5-4-8-14-13(10)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,19)(H,15,17).
What are the key properties of ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate?
ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate has a molecular weight of 282.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate is sourced from PubChem (CID 102560844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).