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

C27H30N4O2S2 — CID 121394520

IUPAC6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCN1CCC[C@H]1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C27H30N4O2S2/c1-30-9-3-4-19(30)17-28-18-7-8-23-25(14-18)34-24-6-2-5-21(27(24)35-23)22-15-20(16-26(32)29-22)31-10-12-33-13-11-31/h2,5-8,14-16,19,28H,3-4,9-13,17H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyMGJUBXJIPQIWDW-IBGZPJMESA-N
MW506.70 g/mol
LogP5.00
Rot. Bonds5

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

6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394520) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121394520
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCN1CCC[C@H]1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIInChI=1S/C27H30N4O2S2/c1-30-9-3-4-19(30)17-28-18-7-8-23-25(14-18)34-24-6-2-5-21(27(24)35-23)22-15-20(16-26(32)29-22)31-10-12-33-13-11-31/h2,5-8,14-16,19,28H,3-4,9-13,17H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyMGJUBXJIPQIWDW-IBGZPJMESA-N
XLogP5.00
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-morpholin-4-yl-6-[7-(2-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
6-[7-[(1-methylpiperidin-4-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407591
6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394369
6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393966
4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121393816
6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394567
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592
6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394221
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-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224
6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394686
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173

Frequently Asked Questions

What is the IUPAC name of 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394520) is 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CN1CCC[C@H]1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.
What is the InChIKey of 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is MGJUBXJIPQIWDW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-30-9-3-4-19(30)17-28-18-7-8-23-25(14-18)34-24-6-2-5-21(27(24)35-23)22-15-20(16-26(32)29-22)31-10-12-33-13-11-31/h2,5-8,14-16,19,28H,3-4,9-13,17H2,1H3,(H,29,32)/t19-/m0/s1.
What are the key properties of 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 506.70 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).