2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C22H18BrN5OS — CID 3630816

IUPAC2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCc1ccccc1C1C(C#N)=C(N)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N
InChIInChI=1S/C22H18BrN5OS/c1-13-4-2-3-5-16(13)20-17(10-24)21(26)28-22(18(20)11-25)30-12-19(29)27-15-8-6-14(23)7-9-15/h2-9,20,28H,12,26H2,1H3,(H,27,29)
InChIKeySUAOPUSPHUHVGO-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.25
Rot. Bonds5

About 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 3630816) has the molecular formula C22H18BrN5OS and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID3630816
Molecular FormulaC22H18BrN5OS
Molecular Weight480.39 g/mol
Exact Mass479.04
IUPAC Name2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCc1ccccc1C1C(C#N)=C(N)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N
InChIInChI=1S/C22H18BrN5OS/c1-13-4-2-3-5-16(13)20-17(10-24)21(26)28-22(18(20)11-25)30-12-19(29)27-15-8-6-14(23)7-9-15/h2-9,20,28H,12,26H2,1H3,(H,27,29)
InChIKeySUAOPUSPHUHVGO-UHFFFAOYSA-N
XLogP4.25
TPSA114.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
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-[[(3R,4S)-4-(2-chlorophenyl)-3,5-dicyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1037767
N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 4316265
N-(4-bromophenyl)-2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120895
5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4251139
benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220869
benzyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220868
2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4318409
N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 661013
2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1133844
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 3630816) is 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is Cc1ccccc1C1C(C#N)=C(N)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is SUAOPUSPHUHVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5OS/c1-13-4-2-3-5-16(13)20-17(10-24)21(26)28-22(18(20)11-25)30-12-19(29)27-15-8-6-14(23)7-9-15/h2-9,20,28H,12,26H2,1H3,(H,27,29).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 480.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 3630816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).