9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

C22H22N4O2S — CID 70264189

IUPAC9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESO=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22N4O2S/c27-21-19-14-29-12-5-17(19)18-13-15(1-2-20(18)24-21)22(28)26-10-8-25(9-11-26)16-3-6-23-7-4-16/h1-4,6-7,13H,5,8-12,14H2,(H,24,27)
InChIKeyALVCNAQVHODZOA-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.67
Rot. Bonds2

About 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (PubChem CID 70264189) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.

Molecular Properties

Compound Name9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
PubChem CID70264189
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESO=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22N4O2S/c27-21-19-14-29-12-5-17(19)18-13-15(1-2-20(18)24-21)22(28)26-10-8-25(9-11-26)16-3-6-23-7-4-16/h1-4,6-7,13H,5,8-12,14H2,(H,24,27)
InChIKeyALVCNAQVHODZOA-UHFFFAOYSA-N
XLogP2.67
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The IUPAC name of 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (CID 70264189) is 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.
What is the SMILES notation for 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The canonical SMILES for 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The InChIKey is ALVCNAQVHODZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21-19-14-29-12-5-17(19)18-13-15(1-2-20(18)24-21)22(28)26-10-8-25(9-11-26)16-3-6-23-7-4-16/h1-4,6-7,13H,5,8-12,14H2,(H,24,27).
What are the key properties of 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one has a molecular weight of 406.51 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is sourced from PubChem (CID 70264189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).