N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C12H11ClN2OS2 — CID 37316927

IUPACN-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc[nH]c1=S)c1ccc(Cl)s1
InChIInChI=1S/C12H11ClN2OS2/c1-7(9-4-5-10(13)18-9)15-11(16)8-3-2-6-14-12(8)17/h2-7H,1H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyVKPSZJFWBMMZPU-SSDOTTSWSA-N
MW298.82 g/mol
LogP3.95
Rot. Bonds3

About N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 37316927) has the molecular formula C12H11ClN2OS2 and a molecular weight of 298.82 g/mol. Its IUPAC name is N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID37316927
Molecular FormulaC12H11ClN2OS2
Molecular Weight298.82 g/mol
Exact Mass298.00
IUPAC NameN-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc[nH]c1=S)c1ccc(Cl)s1
InChIInChI=1S/C12H11ClN2OS2/c1-7(9-4-5-10(13)18-9)15-11(16)8-3-2-6-14-12(8)17/h2-7H,1H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyVKPSZJFWBMMZPU-SSDOTTSWSA-N
XLogP3.95
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 47168597
3-amino-2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]benzamide
CID 112575752
3-bromo-2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]benzamide
CID 113362339
N-[(1S)-1-(2-bromophenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 51530681
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-dihydroxybenzamide
CID 103749027
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
CID 62181041
2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-hydroxybenzamide
CID 106501533
5-chloro-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 51938203
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoro-2-hydrazinylbenzamide
CID 62661470
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057769
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 87040672

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 37316927) is N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is C[C@@H](NC(=O)c1ccc[nH]c1=S)c1ccc(Cl)s1.
What is the InChIKey of N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is VKPSZJFWBMMZPU-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11ClN2OS2/c1-7(9-4-5-10(13)18-9)15-11(16)8-3-2-6-14-12(8)17/h2-7H,1H3,(H,14,17)(H,15,16)/t7-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 298.82 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 37316927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).