2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C20H13FN2O3S2 — CID 91065348

IUPAC2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O3S2/c21-13-6-8-14(9-7-13)23-19(26)17-15(12-4-2-1-3-5-12)10-27-18(17)22-20(23)28-11-16(24)25/h1-10H,11H2,(H,24,25)
InChIKeyHXIITOFSLXMDDT-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.43
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 91065348) has the molecular formula C20H13FN2O3S2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID91065348
Molecular FormulaC20H13FN2O3S2
Molecular Weight412.47 g/mol
Exact Mass412.04
IUPAC Name2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O3S2/c21-13-6-8-14(9-7-13)23-19(26)17-15(12-4-2-1-3-5-12)10-27-18(17)22-20(23)28-11-16(24)25/h1-10H,11H2,(H,24,25)
InChIKeyHXIITOFSLXMDDT-UHFFFAOYSA-N
XLogP4.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate
CID 58691675
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
3-amino-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2416008
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18206568
2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 143238515
2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
CID 11518119
N-(2-morpholin-4-ylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2401622

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 91065348) is 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is HXIITOFSLXMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3S2/c21-13-6-8-14(9-7-13)23-19(26)17-15(12-4-2-1-3-5-12)10-27-18(17)22-20(23)28-11-16(24)25/h1-10H,11H2,(H,24,25).
What are the key properties of 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 412.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 91065348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).