2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C23H20BrN3O3S — CID 1380386

IUPAC2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-13-21(14(2)28)22(15-3-9-18(29)10-4-15)19(11-25)23(26-13)31-12-20(30)27-17-7-5-16(24)6-8-17/h3-10,22,26,29H,12H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyVBWAPKPMVWDRSP-QFIPXVFZSA-N
MW498.40 g/mol
LogP4.81
Rot. Bonds6

About 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 1380386) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID1380386
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-13-21(14(2)28)22(15-3-9-18(29)10-4-15)19(11-25)23(26-13)31-12-20(30)27-17-7-5-16(24)6-8-17/h3-10,22,26,29H,12H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyVBWAPKPMVWDRSP-QFIPXVFZSA-N
XLogP4.81
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 98359484
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
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
ethyl 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 28868801
ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 56696024
prop-2-enyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4920722
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 6595236
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 1380386) is 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is VBWAPKPMVWDRSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-13-21(14(2)28)22(15-3-9-18(29)10-4-15)19(11-25)23(26-13)31-12-20(30)27-17-7-5-16(24)6-8-17/h3-10,22,26,29H,12H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 498.40 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 1380386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).