2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C28H22ClN3O3S2 — CID 2382652

IUPAC2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C28H22ClN3O3S2/c1-2-35-22-14-12-20(13-15-22)30-24(33)17-37-28-31-26-25(27(34)32(28)21-6-4-3-5-7-21)23(16-36-26)18-8-10-19(29)11-9-18/h3-16H,2,17H2,1H3,(H,30,33)
InChIKeyZPGYLPRKDIDJET-UHFFFAOYSA-N
MW548.09 g/mol
LogP6.90
Rot. Bonds8

About 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 2382652) has the molecular formula C28H22ClN3O3S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID2382652
Molecular FormulaC28H22ClN3O3S2
Molecular Weight548.09 g/mol
Exact Mass547.08
IUPAC Name2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C28H22ClN3O3S2/c1-2-35-22-14-12-20(13-15-22)30-24(33)17-37-28-31-26-25(27(34)32(28)21-6-4-3-5-7-21)23(16-36-26)18-8-10-19(29)11-9-18/h3-16H,2,17H2,1H3,(H,30,33)
InChIKeyZPGYLPRKDIDJET-UHFFFAOYSA-N
XLogP6.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2382640
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394
2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849495
N-(4-ethoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069365
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 3294904
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 4664660
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 2382652) is 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ZPGYLPRKDIDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S2/c1-2-35-22-14-12-20(13-15-22)30-24(33)17-37-28-31-26-25(27(34)32(28)21-6-4-3-5-7-21)23(16-36-26)18-8-10-19(29)11-9-18/h3-16H,2,17H2,1H3,(H,30,33).
What are the key properties of 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 548.09 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2382652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).