4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one

C29H34N4O3S2 — CID 121394592

IUPAC4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
SMILESCC(CCN1CCOCC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C29H34N4O3S2/c1-20(7-8-32-9-13-35-14-10-32)30-21-5-6-25-27(17-21)37-26-4-2-3-23(29(26)38-25)24-18-22(19-28(34)31-24)33-11-15-36-16-12-33/h2-6,17-20,30H,7-16H2,1H3,(H,31,34)
InChIKeyBIOGUOAIRIBYRI-UHFFFAOYSA-N
MW550.75 g/mol
LogP5.02
Rot. Bonds7

About 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 121394592) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
PubChem CID121394592
Molecular FormulaC29H34N4O3S2
Molecular Weight550.75 g/mol
Exact Mass550.21
IUPAC Name4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
SMILESCC(CCN1CCOCC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C29H34N4O3S2/c1-20(7-8-32-9-13-35-14-10-32)30-21-5-6-25-27(17-21)37-26-4-2-3-23(29(26)38-25)24-18-22(19-28(34)31-24)33-11-15-36-16-12-33/h2-6,17-20,30H,7-16H2,1H3,(H,31,34)
InChIKeyBIOGUOAIRIBYRI-UHFFFAOYSA-N
XLogP5.02
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one (CID 121394592) is 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one is CC(CCN1CCOCC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.
What is the InChIKey of 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one?
The InChIKey is BIOGUOAIRIBYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-20(7-8-32-9-13-35-14-10-32)30-21-5-6-25-27(17-21)37-26-4-2-3-23(29(26)38-25)24-18-22(19-28(34)31-24)33-11-15-36-16-12-33/h2-6,17-20,30H,7-16H2,1H3,(H,31,34).
What are the key properties of 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 550.75 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).