2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide

C31H31N5O4S — CID 68761954

IUPAC2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide
SMILESC[C@H]1CN(CC(=O)Nc2ccc3sc4c(-c5cccn6c(=O)cc(N7CCOCC7)nc56)cccc4c3c2)CCO1
InChIInChI=1S/C31H31N5O4S/c1-20-18-34(10-15-40-20)19-28(37)32-21-7-8-26-25(16-21)23-5-2-4-22(30(23)41-26)24-6-3-9-36-29(38)17-27(33-31(24)36)35-11-13-39-14-12-35/h2-9,16-17,20H,10-15,18-19H2,1H3,(H,32,37)/t20-/m0/s1
InChIKeyQKYQICROKDJGAP-FQEVSTJZSA-N
MW569.69 g/mol
LogP4.23
Rot. Bonds5

About 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide

2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide (PubChem CID 68761954) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide
PubChem CID68761954
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC Name2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide
SMILESC[C@H]1CN(CC(=O)Nc2ccc3sc4c(-c5cccn6c(=O)cc(N7CCOCC7)nc56)cccc4c3c2)CCO1
InChIInChI=1S/C31H31N5O4S/c1-20-18-34(10-15-40-20)19-28(37)32-21-7-8-26-25(16-21)23-5-2-4-22(30(23)41-26)24-6-3-9-36-29(38)17-27(33-31(24)36)35-11-13-39-14-12-35/h2-9,16-17,20H,10-15,18-19H2,1H3,(H,32,37)/t20-/m0/s1
InChIKeyQKYQICROKDJGAP-FQEVSTJZSA-N
XLogP4.23
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide?
The IUPAC name of 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide (CID 68761954) is 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide is C[C@H]1CN(CC(=O)Nc2ccc3sc4c(-c5cccn6c(=O)cc(N7CCOCC7)nc56)cccc4c3c2)CCO1.
What is the InChIKey of 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide?
The InChIKey is QKYQICROKDJGAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-20-18-34(10-15-40-20)19-28(37)32-21-7-8-26-25(16-21)23-5-2-4-22(30(23)41-26)24-6-3-9-36-29(38)17-27(33-31(24)36)35-11-13-39-14-12-35/h2-9,16-17,20H,10-15,18-19H2,1H3,(H,32,37)/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide?
2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide has a molecular weight of 569.69 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]acetamide is sourced from PubChem (CID 68761954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).