4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

C23H22N4O4S2 — CID 3535143

IUPAC4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1
InChIInChI=1S/C23H22N4O4S2/c28-19-11-16(24-18-3-1-2-9-26(18)19)13-33-23-25-17-8-10-32-20(17)21(29)27(23)12-14-4-6-15(7-5-14)22(30)31/h1-3,8-11,14-15H,4-7,12-13H2,(H,30,31)
InChIKeyJTFYVKOHGQBNHK-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.65
Rot. Bonds6

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

4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3535143) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID3535143
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1
InChIInChI=1S/C23H22N4O4S2/c28-19-11-16(24-18-3-1-2-9-26(18)19)13-33-23-25-17-8-10-32-20(17)21(29)27(23)12-14-4-6-15(7-5-14)22(30)31/h1-3,8-11,14-15H,4-7,12-13H2,(H,30,31)
InChIKeyJTFYVKOHGQBNHK-UHFFFAOYSA-N
XLogP3.65
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 3535143) is 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1.
What is the InChIKey of 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JTFYVKOHGQBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c28-19-11-16(24-18-3-1-2-9-26(18)19)13-33-23-25-17-8-10-32-20(17)21(29)27(23)12-14-4-6-15(7-5-14)22(30)31/h1-3,8-11,14-15H,4-7,12-13H2,(H,30,31).
What are the key properties of 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 482.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3535143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).