N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H17Cl2N3O2S2 — CID 135416154

IUPACN-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2cc(=O)[nH]c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-12-2-5-15(6-3-12)28-10-14-9-18(26)25-20(23-14)29-11-19(27)24-17-8-13(21)4-7-16(17)22/h2-9H,10-11H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyGMXOVSWRMQJDGU-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.41
Rot. Bonds7

About N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135416154) has the molecular formula C20H17Cl2N3O2S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135416154
Molecular FormulaC20H17Cl2N3O2S2
Molecular Weight466.42 g/mol
Exact Mass465.01
IUPAC NameN-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2cc(=O)[nH]c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-12-2-5-15(6-3-12)28-10-14-9-18(26)25-20(23-14)29-11-19(27)24-17-8-13(21)4-7-16(17)22/h2-9H,10-11H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyGMXOVSWRMQJDGU-UHFFFAOYSA-N
XLogP5.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135416154) is N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(SCc2cc(=O)[nH]c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GMXOVSWRMQJDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S2/c1-12-2-5-15(6-3-12)28-10-14-9-18(26)25-20(23-14)29-11-19(27)24-17-8-13(21)4-7-16(17)22/h2-9H,10-11H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 466.42 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135416154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).