6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid

C21H20N4O4S2 — CID 3535142

IUPAC6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O
InChIInChI=1S/C21H20N4O4S2/c26-17-12-14(22-16-6-3-5-9-24(16)17)13-31-21-23-15-8-11-30-19(15)20(29)25(21)10-4-1-2-7-18(27)28/h3,5-6,8-9,11-12H,1-2,4,7,10,13H2,(H,27,28)
InChIKeyDKGBFEOLOMYBAT-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.40
Rot. Bonds9

About 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid

6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid (PubChem CID 3535142) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid
PubChem CID3535142
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O
InChIInChI=1S/C21H20N4O4S2/c26-17-12-14(22-16-6-3-5-9-24(16)17)13-31-21-23-15-8-11-30-19(15)20(29)25(21)10-4-1-2-7-18(27)28/h3,5-6,8-9,11-12H,1-2,4,7,10,13H2,(H,27,28)
InChIKeyDKGBFEOLOMYBAT-UHFFFAOYSA-N
XLogP3.40
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
The IUPAC name of 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid (CID 3535142) is 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid is O=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O.
What is the InChIKey of 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
The InChIKey is DKGBFEOLOMYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c26-17-12-14(22-16-6-3-5-9-24(16)17)13-31-21-23-15-8-11-30-19(15)20(29)25(21)10-4-1-2-7-18(27)28/h3,5-6,8-9,11-12H,1-2,4,7,10,13H2,(H,27,28).
What are the key properties of 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid has a molecular weight of 456.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid is sourced from PubChem (CID 3535142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).