N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C22H17F2N3O2S2 — CID 4785869

IUPACN-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1sc2nc(SCC(=O)Nc3c(F)cccc3F)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H17F2N3O2S2/c1-12-13(2)31-20-18(12)21(29)27(14-7-4-3-5-8-14)22(26-20)30-11-17(28)25-19-15(23)9-6-10-16(19)24/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyZXRLFKQECHQHIW-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.07
Rot. Bonds5

About N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 4785869) has the molecular formula C22H17F2N3O2S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID4785869
Molecular FormulaC22H17F2N3O2S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC NameN-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1sc2nc(SCC(=O)Nc3c(F)cccc3F)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H17F2N3O2S2/c1-12-13(2)31-20-18(12)21(29)27(14-7-4-3-5-8-14)22(26-20)30-11-17(28)25-19-15(23)9-6-10-16(19)24/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyZXRLFKQECHQHIW-UHFFFAOYSA-N
XLogP5.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 39922147
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 21380515
N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 53265084
N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 2565616
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 41167764

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 4785869) is N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is Cc1sc2nc(SCC(=O)Nc3c(F)cccc3F)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ZXRLFKQECHQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S2/c1-12-13(2)31-20-18(12)21(29)27(14-7-4-3-5-8-14)22(26-20)30-11-17(28)25-19-15(23)9-6-10-16(19)24/h3-10H,11H2,1-2H3,(H,25,28).
What are the key properties of N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 457.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4785869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).