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

C21H14BrClN4O2S — CID 1037767

IUPACN-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)[C@@H](C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H14BrClN4O2S/c22-12-5-7-13(8-6-12)26-18(28)11-30-21-16(10-25)19(15(9-24)20(29)27-21)14-3-1-2-4-17(14)23/h1-8,15,19H,11H2,(H,26,28)(H,27,29)/t15-,19-/m0/s1
InChIKeyURRVUQKJEPGFSK-KXBFYZLASA-N
MW501.79 g/mol
LogP4.56
Rot. Bonds5

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

N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 1037767) has the molecular formula C21H14BrClN4O2S and a molecular weight of 501.79 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID1037767
Molecular FormulaC21H14BrClN4O2S
Molecular Weight501.79 g/mol
Exact Mass499.97
IUPAC NameN-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)[C@@H](C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H14BrClN4O2S/c22-12-5-7-13(8-6-12)26-18(28)11-30-21-16(10-25)19(15(9-24)20(29)27-21)14-3-1-2-4-17(14)23/h1-8,15,19H,11H2,(H,26,28)(H,27,29)/t15-,19-/m0/s1
InChIKeyURRVUQKJEPGFSK-KXBFYZLASA-N
XLogP4.56
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.79
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 4316265
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-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 98278429
2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 3630816
methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3753408
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
N-(4-bromophenyl)-2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108615
N-(4-bromophenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108614
ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51471451
2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1133844
methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126330042
(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98368105

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)[C@@H](C#N)[C@@H]1c1ccccc1Cl.
What is the InChIKey of N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is URRVUQKJEPGFSK-KXBFYZLASA-N. The full InChI is InChI=1S/C21H14BrClN4O2S/c22-12-5-7-13(8-6-12)26-18(28)11-30-21-16(10-25)19(15(9-24)20(29)27-21)14-3-1-2-4-17(14)23/h1-8,15,19H,11H2,(H,26,28)(H,27,29)/t15-,19-/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 501.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 1037767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).