N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C16H13ClFN3OS2 — CID 1190239

IUPACN-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2c1C
InChIInChI=1S/C16H13ClFN3OS2/c1-8-9(2)24-16-14(8)15(19-7-20-16)23-6-13(22)21-10-3-4-12(18)11(17)5-10/h3-5,7H,6H2,1-2H3,(H,21,22)
InChIKeyDSMOYBLDALHOQJ-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.83
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 1190239) has the molecular formula C16H13ClFN3OS2 and a molecular weight of 381.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID1190239
Molecular FormulaC16H13ClFN3OS2
Molecular Weight381.89 g/mol
Exact Mass381.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2c1C
InChIInChI=1S/C16H13ClFN3OS2/c1-8-9(2)24-16-14(8)15(19-7-20-16)23-6-13(22)21-10-3-4-12(18)11(17)5-10/h3-5,7H,6H2,1-2H3,(H,21,22)
InChIKeyDSMOYBLDALHOQJ-UHFFFAOYSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 26683051
N-(3-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 1288110
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
N-(2,6-dichloro-3-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7887525
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8577801
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4650694
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 134027255
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7887634
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 42324353
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 40600154

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 1190239) is N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1sc2ncnc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2c1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is DSMOYBLDALHOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3OS2/c1-8-9(2)24-16-14(8)15(19-7-20-16)23-6-13(22)21-10-3-4-12(18)11(17)5-10/h3-5,7H,6H2,1-2H3,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 381.89 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1190239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).