2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide

C33H33N3O5S — CID 68761995

IUPAC2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
SMILESC[C@@H]1COC[C@H](C)N1CC(=O)Nc1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1
InChIInChI=1S/C33H33N3O5S/c1-20-18-40-19-21(2)36(20)17-30(38)34-22-9-10-29-27(15-22)25-7-4-6-24(33(25)42-29)23-5-3-8-26-28(37)16-31(41-32(23)26)35-11-13-39-14-12-35/h3-10,15-16,20-21H,11-14,17-19H2,1-2H3,(H,34,38)/t20-,21+
InChIKeyHTMWVMHFYPZMCF-OYRHEFFESA-N
MW583.71 g/mol
LogP5.71
Rot. Bonds5

About 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide

2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide (PubChem CID 68761995) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
PubChem CID68761995
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC Name2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
SMILESC[C@@H]1COC[C@H](C)N1CC(=O)Nc1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1
InChIInChI=1S/C33H33N3O5S/c1-20-18-40-19-21(2)36(20)17-30(38)34-22-9-10-29-27(15-22)25-7-4-6-24(33(25)42-29)23-5-3-8-26-28(37)16-31(41-32(23)26)35-11-13-39-14-12-35/h3-10,15-16,20-21H,11-14,17-19H2,1-2H3,(H,34,38)/t20-,21+
InChIKeyHTMWVMHFYPZMCF-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-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
The IUPAC name of 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide (CID 68761995) is 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide is C[C@@H]1COC[C@H](C)N1CC(=O)Nc1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
The InChIKey is HTMWVMHFYPZMCF-OYRHEFFESA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-20-18-40-19-21(2)36(20)17-30(38)34-22-9-10-29-27(15-22)25-7-4-6-24(33(25)42-29)23-5-3-8-26-28(37)16-31(41-32(23)26)35-11-13-39-14-12-35/h3-10,15-16,20-21H,11-14,17-19H2,1-2H3,(H,34,38)/t20-,21+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-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-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide is sourced from PubChem (CID 68761995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).