2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide

C20H12Cl3N3O2S — CID 40883304

IUPAC2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESO=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl3N3O2S/c21-12-3-1-11(2-4-12)14-9-29-19-18(14)20(28)26(10-24-19)8-17(27)25-16-6-5-13(22)7-15(16)23/h1-7,9-10H,8H2,(H,25,27)
InChIKeyVHZCCFLIOHCIFE-UHFFFAOYSA-N
MW464.76 g/mol
LogP5.72
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide

2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 40883304) has the molecular formula C20H12Cl3N3O2S and a molecular weight of 464.76 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID40883304
Molecular FormulaC20H12Cl3N3O2S
Molecular Weight464.76 g/mol
Exact Mass462.97
IUPAC Name2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESO=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl3N3O2S/c21-12-3-1-11(2-4-12)14-9-29-19-18(14)20(28)26(10-24-19)8-17(27)25-16-6-5-13(22)7-15(16)23/h1-7,9-10H,8H2,(H,25,27)
InChIKeyVHZCCFLIOHCIFE-UHFFFAOYSA-N
XLogP5.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 27928409
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 1078323
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424884
2-[[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8573262
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
N-(2,4-dichlorophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883311
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8573283
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 28953905
N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7697053
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883398
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide (CID 40883304) is 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide is O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is VHZCCFLIOHCIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3O2S/c21-12-3-1-11(2-4-12)14-9-29-19-18(14)20(28)26(10-24-19)8-17(27)25-16-6-5-13(22)7-15(16)23/h1-7,9-10H,8H2,(H,25,27).
What are the key properties of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide?
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 464.76 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 40883304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).