2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide

C17H12F5N3O2S2 — CID 19615173

IUPAC2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nc2sc(C)cc2c1=O
InChIInChI=1S/C17H12F5N3O2S2/c1-3-25-16(27)7-4-6(2)29-15(7)24-17(25)28-5-8(26)23-14-12(21)10(19)9(18)11(20)13(14)22/h4H,3,5H2,1-2H3,(H,23,26)
InChIKeyODQFBJORFVAXFS-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.21
Rot. Bonds5

About 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide

2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 19615173) has the molecular formula C17H12F5N3O2S2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID19615173
Molecular FormulaC17H12F5N3O2S2
Molecular Weight449.43 g/mol
Exact Mass449.03
IUPAC Name2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nc2sc(C)cc2c1=O
InChIInChI=1S/C17H12F5N3O2S2/c1-3-25-16(27)7-4-6(2)29-15(7)24-17(25)28-5-8(26)23-14-12(21)10(19)9(18)11(20)13(14)22/h4H,3,5H2,1-2H3,(H,23,26)
InChIKeyODQFBJORFVAXFS-UHFFFAOYSA-N
XLogP4.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 19615160
N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488765
N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 6491665
3-ethyl-6-methyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 19615093
methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 6491667
N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488777
2-[6-methyl-4-oxo-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 4632868
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
3-ethyl-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 19615157
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 135996262
N-(2,6-dichlorophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7876168
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3865107

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 19615173) is 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide is CCn1c(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nc2sc(C)cc2c1=O.
What is the InChIKey of 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is ODQFBJORFVAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2S2/c1-3-25-16(27)7-4-6(2)29-15(7)24-17(25)28-5-8(26)23-14-12(21)10(19)9(18)11(20)13(14)22/h4H,3,5H2,1-2H3,(H,23,26).
What are the key properties of 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 449.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 19615173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).