4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one

C31H27N5O2S2 — CID 154407581

IUPAC4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NCc4cncc(-n5cccc5)c4)cc2S3)[nH]1
InChIInChI=1S/C31H27N5O2S2/c37-30-17-23(36-10-12-38-13-11-36)16-26(34-30)25-4-3-5-28-31(25)40-27-7-6-22(15-29(27)39-28)33-19-21-14-24(20-32-18-21)35-8-1-2-9-35/h1-9,14-18,20,33H,10-13,19H2,(H,34,37)
InChIKeyFUNNPBMLYQVKLH-UHFFFAOYSA-N
MW565.72 g/mol
LogP6.29
Rot. Bonds6

About 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 154407581) has the molecular formula C31H27N5O2S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one
PubChem CID154407581
Molecular FormulaC31H27N5O2S2
Molecular Weight565.72 g/mol
Exact Mass565.16
IUPAC Name4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NCc4cncc(-n5cccc5)c4)cc2S3)[nH]1
InChIInChI=1S/C31H27N5O2S2/c37-30-17-23(36-10-12-38-13-11-36)16-26(34-30)25-4-3-5-28-31(25)40-27-7-6-22(15-29(27)39-28)33-19-21-14-24(20-32-18-21)35-8-1-2-9-35/h1-9,14-18,20,33H,10-13,19H2,(H,34,37)
InChIKeyFUNNPBMLYQVKLH-UHFFFAOYSA-N
XLogP6.29
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
4-morpholin-4-yl-6-[7-(pyrimidin-5-ylmethylamino)-9H-thioxanthen-4-yl]-1H-pyridin-2-one
CID 154407612
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-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
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-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394520
6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394686
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-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393836
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one (CID 154407581) is 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NCc4cncc(-n5cccc5)c4)cc2S3)[nH]1.
What is the InChIKey of 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one?
The InChIKey is FUNNPBMLYQVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S2/c37-30-17-23(36-10-12-38-13-11-36)16-26(34-30)25-4-3-5-28-31(25)40-27-7-6-22(15-29(27)39-28)33-19-21-14-24(20-32-18-21)35-8-1-2-9-35/h1-9,14-18,20,33H,10-13,19H2,(H,34,37).
What are the key properties of 4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[7-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 565.72 g/mol, XLogP of 6.29, 6 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-[(5-pyrrol-1-yl-3-pyridinyl)methylamino]thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 154407581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).