2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

C16H11FN2O4S2 — CID 3566812

IUPAC2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESO=C(O)Cn1c(SCC(=O)c2ccc(F)cc2)nc2ccsc2c1=O
InChIInChI=1S/C16H11FN2O4S2/c17-10-3-1-9(2-4-10)12(20)8-25-16-18-11-5-6-24-14(11)15(23)19(16)7-13(21)22/h1-6H,7-8H2,(H,21,22)
InChIKeyHOGQKMYKZAFECH-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid (PubChem CID 3566812) has the molecular formula C16H11FN2O4S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
PubChem CID3566812
Molecular FormulaC16H11FN2O4S2
Molecular Weight378.41 g/mol
Exact Mass378.01
IUPAC Name2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESO=C(O)Cn1c(SCC(=O)c2ccc(F)cc2)nc2ccsc2c1=O
InChIInChI=1S/C16H11FN2O4S2/c17-10-3-1-9(2-4-10)12(20)8-25-16-18-11-5-6-24-14(11)15(23)19(16)7-13(21)22/h1-6H,7-8H2,(H,21,22)
InChIKeyHOGQKMYKZAFECH-UHFFFAOYSA-N
XLogP2.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 95915014
2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 4177015
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33336404
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 17423376
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid (CID 3566812) is 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid is O=C(O)Cn1c(SCC(=O)c2ccc(F)cc2)nc2ccsc2c1=O.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The InChIKey is HOGQKMYKZAFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4S2/c17-10-3-1-9(2-4-10)12(20)8-25-16-18-11-5-6-24-14(11)15(23)19(16)7-13(21)22/h1-6H,7-8H2,(H,21,22).
What are the key properties of 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 3566812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).