2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide

C30H27N5O2S3 — CID 16751205

IUPAC2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C30H27N5O2S3/c1-20-8-12-23(13-9-20)32-26(36)18-39-29-25(16-31)28(38-17-22-6-4-3-5-7-22)34-30(35-29)40-19-27(37)33-24-14-10-21(2)11-15-24/h3-15H,17-19H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyNOMTYROXPAUORU-UHFFFAOYSA-N
MW585.78 g/mol
LogP6.72
Rot. Bonds11

About 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 16751205) has the molecular formula C30H27N5O2S3 and a molecular weight of 585.78 g/mol. Its IUPAC name is 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID16751205
Molecular FormulaC30H27N5O2S3
Molecular Weight585.78 g/mol
Exact Mass585.13
IUPAC Name2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C30H27N5O2S3/c1-20-8-12-23(13-9-20)32-26(36)18-39-29-25(16-31)28(38-17-22-6-4-3-5-7-22)34-30(35-29)40-19-27(37)33-24-14-10-21(2)11-15-24/h3-15H,17-19H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyNOMTYROXPAUORU-UHFFFAOYSA-N
XLogP6.72
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16751203
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404
2-[[3-cyano-4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 170908775
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
2-[[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10983220
N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17453263
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573

Frequently Asked Questions

What is the IUPAC name of 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 16751205) is 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c(SCc3ccccc3)n2)cc1.
What is the InChIKey of 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is NOMTYROXPAUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2S3/c1-20-8-12-23(13-9-20)32-26(36)18-39-29-25(16-31)28(38-17-22-6-4-3-5-7-22)34-30(35-29)40-19-27(37)33-24-14-10-21(2)11-15-24/h3-15H,17-19H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 585.78 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16751205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).