1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C17H14F2N2O2S2 — CID 1190238

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)c3ccc(OC(F)F)cc3)c2c1C
InChIInChI=1S/C17H14F2N2O2S2/c1-9-10(2)25-16-14(9)15(20-8-21-16)24-7-13(22)11-3-5-12(6-4-11)23-17(18)19/h3-6,8,17H,7H2,1-2H3
InChIKeyKUPAAIHKJLLRAK-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.88
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1190238) has the molecular formula C17H14F2N2O2S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1190238
Molecular FormulaC17H14F2N2O2S2
Molecular Weight380.44 g/mol
Exact Mass380.05
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)c3ccc(OC(F)F)cc3)c2c1C
InChIInChI=1S/C17H14F2N2O2S2/c1-9-10(2)25-16-14(9)15(20-8-21-16)24-7-13(22)11-3-5-12(6-4-11)23-17(18)19/h3-6,8,17H,7H2,1-2H3
InChIKeyKUPAAIHKJLLRAK-UHFFFAOYSA-N
XLogP4.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1190238) is 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2ncnc(SCC(=O)c3ccc(OC(F)F)cc3)c2c1C.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is KUPAAIHKJLLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S2/c1-9-10(2)25-16-14(9)15(20-8-21-16)24-7-13(22)11-3-5-12(6-4-11)23-17(18)19/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 380.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1190238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).