6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid

C20H20N2O4S2 — CID 4230095

IUPAC6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(SCC(=O)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C20H20N2O4S2/c23-16(14-7-3-1-4-8-14)13-28-20-21-15-10-12-27-18(15)19(26)22(20)11-6-2-5-9-17(24)25/h1,3-4,7-8,10,12H,2,5-6,9,11,13H2,(H,24,25)
InChIKeyJROFHYTYTHBAOI-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.08
Rot. Bonds10

About 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid

6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid (PubChem CID 4230095) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid
PubChem CID4230095
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(SCC(=O)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C20H20N2O4S2/c23-16(14-7-3-1-4-8-14)13-28-20-21-15-10-12-27-18(15)19(26)22(20)11-6-2-5-9-17(24)25/h1,3-4,7-8,10,12H,2,5-6,9,11,13H2,(H,24,25)
InChIKeyJROFHYTYTHBAOI-UHFFFAOYSA-N
XLogP4.08
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Spl-334
CID 3651705
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3586879
5-{2-[(2-chlorobenzyl)sulfanyl]-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl}pentanoic acid
CID 5068363
3-Cyclopropyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 8979981
3-Cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 127033706
Ethyl 2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 16033696
N-(2-{[(Dipropylcarbamoyl)methyl]sulfanyl}-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL)benzamide
CID 3261608
6-[4-Oxo-2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-thieno[3,2-d]pyrimidinyl]hexanoic acid
CID 3535142
4-{[4-oxo-2-{[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thio}thieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 3535143
4-{[2-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 4170433
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
5-{4-Oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[3,2-D]pyrimidin-3-YL}pentanoic acid
CID 5068352

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid?
The IUPAC name of 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid (CID 4230095) is 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid.
What is the SMILES notation for 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid?
The canonical SMILES for 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid is O=C(O)CCCCCn1c(SCC(=O)c2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid?
The InChIKey is JROFHYTYTHBAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-16(14-7-3-1-4-8-14)13-28-20-21-15-10-12-27-18(15)19(26)22(20)11-6-2-5-9-17(24)25/h1,3-4,7-8,10,12H,2,5-6,9,11,13H2,(H,24,25).
What are the key properties of 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid?
6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-phenacylsulfanylthieno[3,2-d]pyrimidin-3-yl)hexanoic acid is sourced from PubChem (CID 4230095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).