2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one

C16H12F2N2O3S2 — CID 35772813

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sccc2c1=O
InChIInChI=1S/C16H12F2N2O3S2/c1-20-14(22)11-6-7-24-13(11)19-16(20)25-8-12(21)9-2-4-10(5-3-9)23-15(17)18/h2-7,15H,8H2,1H3
InChIKeyIAAPHGGVRLDAJH-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.57
Rot. Bonds6

About 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one

2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 35772813) has the molecular formula C16H12F2N2O3S2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID35772813
Molecular FormulaC16H12F2N2O3S2
Molecular Weight382.41 g/mol
Exact Mass382.03
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sccc2c1=O
InChIInChI=1S/C16H12F2N2O3S2/c1-20-14(22)11-6-7-24-13(11)19-16(20)25-8-12(21)9-2-4-10(5-3-9)23-15(17)18/h2-7,15H,8H2,1H3
InChIKeyIAAPHGGVRLDAJH-UHFFFAOYSA-N
XLogP3.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42979055
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 46793377
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 32795620
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
3-methyl-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylquinazolin-4-one
CID 38834210
4-chloro-N'-[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 35790709
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 35790610
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 35790729
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one (CID 35772813) is 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sccc2c1=O.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IAAPHGGVRLDAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S2/c1-20-14(22)11-6-7-24-13(11)19-16(20)25-8-12(21)9-2-4-10(5-3-9)23-15(17)18/h2-7,15H,8H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 382.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 35772813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).