N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C28H25N3O2S2 — CID 3627224

IUPACN-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O2S2/c1-2-19-12-14-21(15-13-19)29-24(32)18-34-28-30-25-22-10-6-7-11-23(22)35-26(25)27(33)31(28)17-16-20-8-4-3-5-9-20/h3-15H,2,16-18H2,1H3,(H,29,32)
InChIKeyUKCXHZZSMAKQQW-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.15
Rot. Bonds8

About N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3627224) has the molecular formula C28H25N3O2S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3627224
Molecular FormulaC28H25N3O2S2
Molecular Weight499.66 g/mol
Exact Mass499.14
IUPAC NameN-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O2S2/c1-2-19-12-14-21(15-13-19)29-24(32)18-34-28-30-25-22-10-6-7-11-23(22)35-26(25)27(33)31(28)17-16-20-8-4-3-5-9-20/h3-15H,2,16-18H2,1H3,(H,29,32)
InChIKeyUKCXHZZSMAKQQW-UHFFFAOYSA-N
XLogP6.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111
N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634812
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
N-(4-methoxyphenyl)-2-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634809
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 50770992
N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3513990
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4565344

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3627224) is N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is UKCXHZZSMAKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S2/c1-2-19-12-14-21(15-13-19)29-24(32)18-34-28-30-25-22-10-6-7-11-23(22)35-26(25)27(33)31(28)17-16-20-8-4-3-5-9-20/h3-15H,2,16-18H2,1H3,(H,29,32).
What are the key properties of N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3627224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).