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

C25H27N3O3S2 — CID 155132231

IUPAC6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCCC(CO)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C25H27N3O3S2/c1-2-16(15-29)26-17-6-7-21-23(12-17)32-22-5-3-4-19(25(22)33-21)20-13-18(14-24(30)27-20)28-8-10-31-11-9-28/h3-7,12-14,16,26,29H,2,8-11,15H2,1H3,(H,27,30)
InChIKeyHMEGQBQVIZSDOC-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.68
Rot. Bonds6

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

6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 155132231) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID155132231
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCCC(CO)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C25H27N3O3S2/c1-2-16(15-29)26-17-6-7-21-23(12-17)32-22-5-3-4-19(25(22)33-21)20-13-18(14-24(30)27-20)28-8-10-31-11-9-28/h3-7,12-14,16,26,29H,2,8-11,15H2,1H3,(H,27,30)
InChIKeyHMEGQBQVIZSDOC-UHFFFAOYSA-N
XLogP4.68
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394567
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592
4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394825
6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468101
4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395357
4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121393816
6-[7-[1-(5-methylpyrazin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393848
4-morpholin-4-yl-6-[7-(2-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468132
6-[7-[(1-methylpiperidin-4-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407591

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 155132231) is 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CCC(CO)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.
What is the InChIKey of 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is HMEGQBQVIZSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-2-16(15-29)26-17-6-7-21-23(12-17)32-22-5-3-4-19(25(22)33-21)20-13-18(14-24(30)27-20)28-8-10-31-11-9-28/h3-7,12-14,16,26,29H,2,8-11,15H2,1H3,(H,27,30).
What are the key properties of 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 481.64 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 155132231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).