N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C28H28N4O2S2 — CID 3197490

IUPACN-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C28H28N4O2S2/c1-18(33)29-20-12-14-21(15-13-20)30-25(34)17-35-27-26-22-9-5-6-10-23(22)36-28(26)32-24(31-27)16-11-19-7-3-2-4-8-19/h2-4,7-8,12-15H,5-6,9-11,16-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyACENXYQNVJFTGN-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.04
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 3197490) has the molecular formula C28H28N4O2S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID3197490
Molecular FormulaC28H28N4O2S2
Molecular Weight516.69 g/mol
Exact Mass516.17
IUPAC NameN-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C28H28N4O2S2/c1-18(33)29-20-12-14-21(15-13-20)30-25(34)17-35-27-26-22-9-5-6-10-23(22)36-28(26)32-24(31-27)16-11-19-7-3-2-4-8-19/h2-4,7-8,12-15H,5-6,9-11,16-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyACENXYQNVJFTGN-UHFFFAOYSA-N
XLogP6.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435180
1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 3197495
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3137200
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7906051
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1435172
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3206596
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2383521
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 3197490) is N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is ACENXYQNVJFTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S2/c1-18(33)29-20-12-14-21(15-13-20)30-25(34)17-35-27-26-22-9-5-6-10-23(22)36-28(26)32-24(31-27)16-11-19-7-3-2-4-8-19/h2-4,7-8,12-15H,5-6,9-11,16-17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 516.69 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 3197490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).