(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C16H16N4O2S2 — CID 95049739

IUPAC(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C16H16N4O2S2/c1-10(15(21)17-11-6-3-4-7-12(11)22-2)20-14(18-19-16(20)23)13-8-5-9-24-13/h3-10H,1-2H3,(H,17,21)(H,19,23)/t10-/m0/s1
InChIKeyGXMYJUHAIDAIHJ-JTQLQIEISA-N
MW360.46 g/mol
LogP3.88
Rot. Bonds5

About (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 95049739) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID95049739
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C16H16N4O2S2/c1-10(15(21)17-11-6-3-4-7-12(11)22-2)20-14(18-19-16(20)23)13-8-5-9-24-13/h3-10H,1-2H3,(H,17,21)(H,19,23)/t10-/m0/s1
InChIKeyGXMYJUHAIDAIHJ-JTQLQIEISA-N
XLogP3.88
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773
N-(3-chloro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 75368868
N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 75418669
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2R)-N-(3-fluorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52537554
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129136
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 95049739) is (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is COc1ccccc1NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is GXMYJUHAIDAIHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-10(15(21)17-11-6-3-4-7-12(11)22-2)20-14(18-19-16(20)23)13-8-5-9-24-13/h3-10H,1-2H3,(H,17,21)(H,19,23)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 360.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 95049739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).