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

C27H24N4O2S2 — CID 121393836

IUPAC6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C27H24N4O2S2/c28-20-5-1-2-6-21(20)29-17-8-9-23-25(14-17)34-24-7-3-4-19(27(24)35-23)22-15-18(16-26(32)30-22)31-10-12-33-13-11-31/h1-9,14-16,29H,10-13,28H2,(H,30,32)
InChIKeyIUGLCIUSJNKBPW-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.82
Rot. Bonds4

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

6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121393836) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121393836
Molecular FormulaC27H24N4O2S2
Molecular Weight500.65 g/mol
Exact Mass500.13
IUPAC Name6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C27H24N4O2S2/c28-20-5-1-2-6-21(20)29-17-8-9-23-25(14-17)34-24-7-3-4-19(27(24)35-23)22-15-18(16-26(32)30-22)31-10-12-33-13-11-31/h1-9,14-16,29H,10-13,28H2,(H,30,32)
InChIKeyIUGLCIUSJNKBPW-UHFFFAOYSA-N
XLogP5.82
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-(2-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224
6-[7-[(1-methylpiperidin-4-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407591
6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 155132231
4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394825
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-[(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-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395357
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173
6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394369

Frequently Asked Questions

What is the IUPAC name of 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121393836) is 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is Nc1ccccc1Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.
What is the InChIKey of 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is IUGLCIUSJNKBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c28-20-5-1-2-6-21(20)29-17-8-9-23-25(14-17)34-24-7-3-4-19(27(24)35-23)22-15-18(16-26(32)30-22)31-10-12-33-13-11-31/h1-9,14-16,29H,10-13,28H2,(H,30,32).
What are the key properties of 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 500.65 g/mol, XLogP of 5.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121393836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).