3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide

C23H21N5O3S — CID 66549904

IUPAC3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12
InChIInChI=1S/C23H21N5O3S/c24-22-21-20(26-13-27-22)17-5-4-15(11-18(17)32-21)14-2-1-3-16(10-14)23(30)25-12-19(29)28-6-8-31-9-7-28/h1-5,10-11,13H,6-9,12H2,(H,25,30)(H2,24,26,27)
InChIKeyWHUBHFOPVAPFDR-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.68
Rot. Bonds4

About 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide

3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide (PubChem CID 66549904) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide.

Molecular Properties

Compound Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
PubChem CID66549904
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12
InChIInChI=1S/C23H21N5O3S/c24-22-21-20(26-13-27-22)17-5-4-15(11-18(17)32-21)14-2-1-3-16(10-14)23(30)25-12-19(29)28-6-8-31-9-7-28/h1-5,10-11,13H,6-9,12H2,(H,25,30)(H2,24,26,27)
InChIKeyWHUBHFOPVAPFDR-UHFFFAOYSA-N
XLogP2.68
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide?
The IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide (CID 66549904) is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide.
What is the SMILES notation for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide?
The canonical SMILES for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide is Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12.
What is the InChIKey of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide?
The InChIKey is WHUBHFOPVAPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-22-21-20(26-13-27-22)17-5-4-15(11-18(17)32-21)14-2-1-3-16(10-14)23(30)25-12-19(29)28-6-8-31-9-7-28/h1-5,10-11,13H,6-9,12H2,(H,25,30)(H2,24,26,27).
What are the key properties of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide?
3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide has a molecular weight of 447.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzamide is sourced from PubChem (CID 66549904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).