sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

C22H20N5NaO3S — CID 140580321

IUPACsodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(=O)c1c(C2CCC(C(=O)[O-])CC2)nc2c(-c3cnc4sccc4c3)cnn2c1N.[Na+]
InChIInChI=1S/C22H21N5O3S.Na/c1-11(28)17-18(12-2-4-13(5-3-12)22(29)30)26-20-16(10-25-27(20)19(17)23)15-8-14-6-7-31-21(14)24-9-15;/h6-10,12-13H,2-5,23H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyOGROBDLPSBWJOP-UHFFFAOYSA-M
MW457.49 g/mol
LogP-0.18
Rot. Bonds4

About sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 140580321) has the molecular formula C22H20N5NaO3S and a molecular weight of 457.49 g/mol. Its IUPAC name is sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID140580321
Molecular FormulaC22H20N5NaO3S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Namesodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(=O)c1c(C2CCC(C(=O)[O-])CC2)nc2c(-c3cnc4sccc4c3)cnn2c1N.[Na+]
InChIInChI=1S/C22H21N5O3S.Na/c1-11(28)17-18(12-2-4-13(5-3-12)22(29)30)26-20-16(10-25-27(20)19(17)23)15-8-14-6-7-31-21(14)24-9-15;/h6-10,12-13H,2-5,23H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyOGROBDLPSBWJOP-UHFFFAOYSA-M
XLogP-0.18
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 140580321) is sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is CC(=O)c1c(C2CCC(C(=O)[O-])CC2)nc2c(-c3cnc4sccc4c3)cnn2c1N.[Na+].
What is the InChIKey of sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is OGROBDLPSBWJOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N5O3S.Na/c1-11(28)17-18(12-2-4-13(5-3-12)22(29)30)26-20-16(10-25-27(20)19(17)23)15-8-14-6-7-31-21(14)24-9-15;/h6-10,12-13H,2-5,23H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 457.49 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 140580321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).