5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one

C14H11ClFN3O2S — CID 171062881

IUPAC5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one
SMILESCC(=O)N1C(=O)c2cc(-c3nc(Cl)ncc3F)sc2C1(C)C
InChIInChI=1S/C14H11ClFN3O2S/c1-6(20)19-12(21)7-4-9(22-11(7)14(19,2)3)10-8(16)5-17-13(15)18-10/h4-5H,1-3H3
InChIKeyBTBXINOJOASVKQ-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.23
Rot. Bonds1

About 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one

5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one (PubChem CID 171062881) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one
PubChem CID171062881
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one
SMILESCC(=O)N1C(=O)c2cc(-c3nc(Cl)ncc3F)sc2C1(C)C
InChIInChI=1S/C14H11ClFN3O2S/c1-6(20)19-12(21)7-4-9(22-11(7)14(19,2)3)10-8(16)5-17-13(15)18-10/h4-5H,1-3H3
InChIKeyBTBXINOJOASVKQ-UHFFFAOYSA-N
XLogP3.23
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
The IUPAC name of 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one (CID 171062881) is 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one is CC(=O)N1C(=O)c2cc(-c3nc(Cl)ncc3F)sc2C1(C)C.
What is the InChIKey of 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
The InChIKey is BTBXINOJOASVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c1-6(20)19-12(21)7-4-9(22-11(7)14(19,2)3)10-8(16)5-17-13(15)18-10/h4-5H,1-3H3.
What are the key properties of 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one has a molecular weight of 339.78 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 171062881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).