N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C21H20N4O3S — CID 58056304

IUPACN-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC(C)(CCO)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIInChI=1S/C21H20N4O3S/c1-21(2,5-7-26)28-17-9-15-13(4-3-6-23-15)8-16(17)25-20(27)14-11-29-18-10-22-12-24-19(14)18/h3-4,6,8-12,26H,5,7H2,1-2H3,(H,25,27)
InChIKeyLBBNQAJEJZYWPT-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.03
Rot. Bonds6

About N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide

N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 58056304) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID58056304
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC(C)(CCO)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIInChI=1S/C21H20N4O3S/c1-21(2,5-7-26)28-17-9-15-13(4-3-6-23-15)8-16(17)25-20(27)14-11-29-18-10-22-12-24-19(14)18/h3-4,6,8-12,26H,5,7H2,1-2H3,(H,25,27)
InChIKeyLBBNQAJEJZYWPT-UHFFFAOYSA-N
XLogP4.03
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 58056304) is N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide is CC(C)(CCO)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12.
What is the InChIKey of N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is LBBNQAJEJZYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-21(2,5-7-26)28-17-9-15-13(4-3-6-23-15)8-16(17)25-20(27)14-11-29-18-10-22-12-24-19(14)18/h3-4,6,8-12,26H,5,7H2,1-2H3,(H,25,27).
What are the key properties of N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 58056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).