2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide

C17H15FN4O3S — CID 7491646

IUPAC2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C#N)c(C)c1C
InChIInChI=1S/C17H15FN4O3S/c1-9-10(2)13(7-19)17(20-11(9)3)26-8-16(23)21-12-4-5-14(18)15(6-12)22(24)25/h4-6H,8H2,1-3H3,(H,21,23)
InChIKeyKBHUCUYRTVRJQA-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.66
Rot. Bonds5

About 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 7491646) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID7491646
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C#N)c(C)c1C
InChIInChI=1S/C17H15FN4O3S/c1-9-10(2)13(7-19)17(20-11(9)3)26-8-16(23)21-12-4-5-14(18)15(6-12)22(24)25/h4-6H,8H2,1-3H3,(H,21,23)
InChIKeyKBHUCUYRTVRJQA-UHFFFAOYSA-N
XLogP3.66
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
N-(4-fluoro-3-nitrophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 9212079
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide
CID 75417491
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 24631039
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55622817
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 17445606
N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3127712

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 7491646) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is Cc1nc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C#N)c(C)c1C.
What is the InChIKey of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is KBHUCUYRTVRJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-9-10(2)13(7-19)17(20-11(9)3)26-8-16(23)21-12-4-5-14(18)15(6-12)22(24)25/h4-6H,8H2,1-3H3,(H,21,23).
What are the key properties of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 374.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 7491646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).