2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

C33H33N3O5S — CID 11628492

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1
InChIInChI=1S/C33H33N3O5S/c1-20-17-35(18-21(2)40-20)19-29(38)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(37)16-30(41-32(22)24)36-12-14-39-15-13-36/h3-11,16,20-21H,12-15,17-19H2,1-2H3,(H,34,38)/t20-,21+
InChIKeyGAOKFSLWKGQHNR-OYRHEFFESA-N
MW583.71 g/mol
LogP5.71
Rot. Bonds5

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 11628492) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID11628492
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1
InChIInChI=1S/C33H33N3O5S/c1-20-17-35(18-21(2)40-20)19-29(38)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(37)16-30(41-32(22)24)36-12-14-39-15-13-36/h3-11,16,20-21H,12-15,17-19H2,1-2H3,(H,34,38)/t20-,21+
InChIKeyGAOKFSLWKGQHNR-OYRHEFFESA-N
XLogP5.71
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 11628492) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is C[C@@H]1CN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is GAOKFSLWKGQHNR-OYRHEFFESA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-20-17-35(18-21(2)40-20)19-29(38)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(37)16-30(41-32(22)24)36-12-14-39-15-13-36/h3-11,16,20-21H,12-15,17-19H2,1-2H3,(H,34,38)/t20-,21+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 583.71 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 11628492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).