N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide

C16H13BrN4O2S — CID 4316265

IUPACN-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
SMILESCC1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C1C#N
InChIInChI=1S/C16H13BrN4O2S/c1-9-12(6-18)15(23)21-16(13(9)7-19)24-8-14(22)20-11-4-2-10(17)3-5-11/h2-5,9,12H,8H2,1H3,(H,20,22)(H,21,23)
InChIKeyYWVULHSUJRJAKQ-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.76
Rot. Bonds4

About N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide (PubChem CID 4316265) has the molecular formula C16H13BrN4O2S and a molecular weight of 405.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
PubChem CID4316265
Molecular FormulaC16H13BrN4O2S
Molecular Weight405.28 g/mol
Exact Mass403.99
IUPAC NameN-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
SMILESCC1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C1C#N
InChIInChI=1S/C16H13BrN4O2S/c1-9-12(6-18)15(23)21-16(13(9)7-19)24-8-14(22)20-11-4-2-10(17)3-5-11/h2-5,9,12H,8H2,1H3,(H,20,22)(H,21,23)
InChIKeyYWVULHSUJRJAKQ-UHFFFAOYSA-N
XLogP2.76
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1037767
methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3792507
N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 661013
methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 6545633
N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1108558
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 1108607
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
N-(4-bromophenyl)-2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108615
2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 3630816
N-(4-bromophenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108614
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
N-(4-bromophenyl)-2-[[(4S)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108610

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide (CID 4316265) is N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide is CC1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C1C#N.
What is the InChIKey of N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?
The InChIKey is YWVULHSUJRJAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2S/c1-9-12(6-18)15(23)21-16(13(9)7-19)24-8-14(22)20-11-4-2-10(17)3-5-11/h2-5,9,12H,8H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide has a molecular weight of 405.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 4316265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).