N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H16ClN3O2S2 — CID 1411923

IUPACN-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4Cl)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H16ClN3O2S2/c1-12-6-8-13(9-7-12)14-10-28-20-18(14)19(27)24-21(25-20)29-11-17(26)23-16-5-3-2-4-15(16)22/h2-10H,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyKUPUNZGZWHJRIY-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.34
Rot. Bonds5

About N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1411923) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1411923
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC NameN-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4Cl)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H16ClN3O2S2/c1-12-6-8-13(9-7-12)14-10-28-20-18(14)19(27)24-21(25-20)29-11-17(26)23-16-5-3-2-4-15(16)22/h2-10H,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyKUPUNZGZWHJRIY-UHFFFAOYSA-N
XLogP5.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528404
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 1411923) is N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4Cl)[nH]c(=O)c23)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is KUPUNZGZWHJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-12-6-8-13(9-7-12)14-10-28-20-18(14)19(27)24-21(25-20)29-11-17(26)23-16-5-3-2-4-15(16)22/h2-10H,11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 441.97 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1411923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).