benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

C29H23BrClN3O3S — CID 98220869

IUPACbenzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1
InChIInChI=1S/C29H23BrClN3O3S/c1-18-26(29(36)37-16-19-5-3-2-4-6-19)27(20-7-11-22(31)12-8-20)24(15-32)28(33-18)38-17-25(35)34-23-13-9-21(30)10-14-23/h2-14,27,33H,16-17H2,1H3,(H,34,35)/t27-/m0/s1
InChIKeyHDXWGYUZNMCLNX-MHZLTWQESA-N
MW608.95 g/mol
LogP6.91
Rot. Bonds8

About benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98220869) has the molecular formula C29H23BrClN3O3S and a molecular weight of 608.95 g/mol. Its IUPAC name is benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID98220869
Molecular FormulaC29H23BrClN3O3S
Molecular Weight608.95 g/mol
Exact Mass607.03
IUPAC Namebenzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1
InChIInChI=1S/C29H23BrClN3O3S/c1-18-26(29(36)37-16-19-5-3-2-4-6-19)27(20-7-11-22(31)12-8-20)24(15-32)28(33-18)38-17-25(35)34-23-13-9-21(30)10-14-23/h2-14,27,33H,16-17H2,1H3,(H,34,35)/t27-/m0/s1
InChIKeyHDXWGYUZNMCLNX-MHZLTWQESA-N
XLogP6.91
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220868
benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4210865
benzyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220730
prop-2-enyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4920722
benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220850
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)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220814
benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220812
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
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
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 98367964

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 98220869) is benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1.
What is the InChIKey of benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HDXWGYUZNMCLNX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23BrClN3O3S/c1-18-26(29(36)37-16-19-5-3-2-4-6-19)27(20-7-11-22(31)12-8-20)24(15-32)28(33-18)38-17-25(35)34-23-13-9-21(30)10-14-23/h2-14,27,33H,16-17H2,1H3,(H,34,35)/t27-/m0/s1.
What are the key properties of benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 608.95 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98220869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).