2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C24H23N5O4S3 — CID 16751203

IUPAC2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(SC)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C24H23N5O4S3/c1-32-17-8-4-15(5-9-17)26-20(30)13-35-23-19(12-25)22(34-3)28-24(29-23)36-14-21(31)27-16-6-10-18(33-2)11-7-16/h4-11H,13-14H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyALEJIMKFEDTTQA-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.55
Rot. Bonds11

About 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 16751203) has the molecular formula C24H23N5O4S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID16751203
Molecular FormulaC24H23N5O4S3
Molecular Weight541.68 g/mol
Exact Mass541.09
IUPAC Name2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(SC)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C24H23N5O4S3/c1-32-17-8-4-15(5-9-17)26-20(30)13-35-23-19(12-25)22(34-3)28-24(29-23)36-14-21(31)27-16-6-10-18(33-2)11-7-16/h4-11H,13-14H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyALEJIMKFEDTTQA-UHFFFAOYSA-N
XLogP4.55
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 16751205
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 689230
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 848027
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3207784
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 16751203) is 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(SC)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is ALEJIMKFEDTTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S3/c1-32-17-8-4-15(5-9-17)26-20(30)13-35-23-19(12-25)22(34-3)28-24(29-23)36-14-21(31)27-16-6-10-18(33-2)11-7-16/h4-11H,13-14H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 541.68 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16751203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).