N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide

C16H14N4O3S — CID 22162316

IUPACN-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide
SMILESCCC1C(=S)Nc2cc([N+](=O)[O-])c(NC(=O)c3ccncc3)cc21
InChIInChI=1S/C16H14N4O3S/c1-2-10-11-7-13(18-15(21)9-3-5-17-6-4-9)14(20(22)23)8-12(11)19-16(10)24/h3-8,10H,2H2,1H3,(H,18,21)(H,19,24)
InChIKeyHTQRAHDFHBHNKZ-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.49
Rot. Bonds4

About N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide

N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide (PubChem CID 22162316) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide
PubChem CID22162316
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide
SMILESCCC1C(=S)Nc2cc([N+](=O)[O-])c(NC(=O)c3ccncc3)cc21
InChIInChI=1S/C16H14N4O3S/c1-2-10-11-7-13(18-15(21)9-3-5-17-6-4-9)14(20(22)23)8-12(11)19-16(10)24/h3-8,10H,2H2,1H3,(H,18,21)(H,19,24)
InChIKeyHTQRAHDFHBHNKZ-UHFFFAOYSA-N
XLogP3.49
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-nitro-2-oxo-5-(pyridine-4-carbonylamino)-1,3-dihydroindole-3-carboxylate
CID 22162262
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
methyl 5-nitro-2-oxo-6-(pyridine-3-carbonylamino)-1,3-dihydroindole-3-carboxylate
CID 22162218
N-(3,3-diethyl-6-nitro-2-oxo-1H-indol-5-yl)pyridine-3-carboxamide
CID 22162186
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
N-[2,5-dimethyl-4-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide
CID 163197723
N-(5-nitro-2-oxo-1,3-dihydroindol-6-yl)pyridine-3-carboxamide
CID 22162132
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
N-(2-methoxy-4,5-dimethylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110776827
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide
CID 59736952
N-[2-chloro-5-(diethylsulfamoyl)phenyl]pyridine-4-carboxamide
CID 2963512

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide?
The IUPAC name of N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide (CID 22162316) is N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide is CCC1C(=S)Nc2cc([N+](=O)[O-])c(NC(=O)c3ccncc3)cc21.
What is the InChIKey of N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide?
The InChIKey is HTQRAHDFHBHNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-2-10-11-7-13(18-15(21)9-3-5-17-6-4-9)14(20(22)23)8-12(11)19-16(10)24/h3-8,10H,2H2,1H3,(H,18,21)(H,19,24).
What are the key properties of N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide?
N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-nitro-2-sulfanylidene-1,3-dihydroindol-5-yl)pyridine-4-carboxamide is sourced from PubChem (CID 22162316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).