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

C22H23N3O2S2 — CID 135537196

IUPACN-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-3-16-6-8-17(9-7-16)23-21(27)14-29-22-24-18(12-20(26)25-22)13-28-19-10-4-15(2)5-11-19/h4-12H,3,13-14H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyYAYHPNOFUGOPJJ-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.66
Rot. Bonds8

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

N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135537196) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135537196
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-3-16-6-8-17(9-7-16)23-21(27)14-29-22-24-18(12-20(26)25-22)13-28-19-10-4-15(2)5-11-19/h4-12H,3,13-14H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyYAYHPNOFUGOPJJ-UHFFFAOYSA-N
XLogP4.66
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135537196) is N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is YAYHPNOFUGOPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-3-16-6-8-17(9-7-16)23-21(27)14-29-22-24-18(12-20(26)25-22)13-28-19-10-4-15(2)5-11-19/h4-12H,3,13-14H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135537196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).