N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C22H17F2N3O2S2 — CID 24592677

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4SC(F)F)c(=O)c23)cc1
InChIInChI=1S/C22H17F2N3O2S2/c1-13-6-8-14(9-7-13)15-11-30-20-19(15)21(29)27(12-25-20)10-18(28)26-16-4-2-3-5-17(16)31-22(23)24/h2-9,11-12,22H,10H2,1H3,(H,26,28)
InChIKeyLKXQQJAWFDADAC-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.39
Rot. Bonds6

About N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 24592677) has the molecular formula C22H17F2N3O2S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID24592677
Molecular FormulaC22H17F2N3O2S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4SC(F)F)c(=O)c23)cc1
InChIInChI=1S/C22H17F2N3O2S2/c1-13-6-8-14(9-7-13)15-11-30-20-19(15)21(29)27(12-25-20)10-18(28)26-16-4-2-3-5-17(16)31-22(23)24/h2-9,11-12,22H,10H2,1H3,(H,26,28)
InChIKeyLKXQQJAWFDADAC-UHFFFAOYSA-N
XLogP5.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7697053
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-naphthalen-1-ylacetamide
CID 992980
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117
N-(2-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913818
N-[2-(difluoromethylsulfanyl)phenyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24593241
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26094001
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
N-(2-methoxyphenyl)-2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40865526
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 7710326
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424883
N-(2-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595306

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 24592677) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4SC(F)F)c(=O)c23)cc1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is LKXQQJAWFDADAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S2/c1-13-6-8-14(9-7-13)15-11-30-20-19(15)21(29)27(12-25-20)10-18(28)26-16-4-2-3-5-17(16)31-22(23)24/h2-9,11-12,22H,10H2,1H3,(H,26,28).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 24592677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).