2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide

C21H21N3O2S2 — CID 155552084

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide
SMILESCOc1cccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C21H21N3O2S2/c1-14-11-15(2)23-21(22-14)27-13-20(25)24-16-7-9-18(10-8-16)28-19-6-4-5-17(12-19)26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyPTFNAVCVYOASHT-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.98
Rot. Bonds7

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide (PubChem CID 155552084) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide
PubChem CID155552084
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide
SMILESCOc1cccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C21H21N3O2S2/c1-14-11-15(2)23-21(22-14)27-13-20(25)24-16-7-9-18(10-8-16)28-19-6-4-5-17(12-19)26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyPTFNAVCVYOASHT-UHFFFAOYSA-N
XLogP4.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide (CID 155552084) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide is COc1cccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)c1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide?
The InChIKey is PTFNAVCVYOASHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14-11-15(2)23-21(22-14)27-13-20(25)24-16-7-9-18(10-8-16)28-19-6-4-5-17(12-19)26-3/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(3-methoxyphenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 155552084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).