2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid

C16H14F2N2O3S — CID 11175595

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CSC2
InChIInChI=1S/C16H14F2N2O3S/c17-11-3-1-2-9(15(11)18)4-5-13-19-16(23)10-7-24-8-12(10)20(13)6-14(21)22/h1-3H,4-8H2,(H,21,22)
InChIKeyMFJDEJDUDSKRCN-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.14
Rot. Bonds5

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid (PubChem CID 11175595) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid
PubChem CID11175595
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CSC2
InChIInChI=1S/C16H14F2N2O3S/c17-11-3-1-2-9(15(11)18)4-5-13-19-16(23)10-7-24-8-12(10)20(13)6-14(21)22/h1-3H,4-8H2,(H,21,22)
InChIKeyMFJDEJDUDSKRCN-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid (CID 11175595) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CSC2.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid?
The InChIKey is MFJDEJDUDSKRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c17-11-3-1-2-9(15(11)18)4-5-13-19-16(23)10-7-24-8-12(10)20(13)6-14(21)22/h1-3H,4-8H2,(H,21,22).
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid has a molecular weight of 352.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 11175595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).