6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C24H23Cl2N3O2S2 — CID 121394567

IUPAC6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC(CCl)CCl)cc2S3)[nH]1
InChIInChI=1S/C24H23Cl2N3O2S2/c25-13-16(14-26)27-15-4-5-20-22(10-15)32-21-3-1-2-18(24(21)33-20)19-11-17(12-23(30)28-19)29-6-8-31-9-7-29/h1-5,10-12,16,27H,6-9,13-14H2,(H,28,30)
InChIKeyCGRHOLUQKNBKDO-UHFFFAOYSA-N
MW520.51 g/mol
LogP5.75
Rot. Bonds6

About 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394567) has the molecular formula C24H23Cl2N3O2S2 and a molecular weight of 520.51 g/mol. Its IUPAC name is 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121394567
Molecular FormulaC24H23Cl2N3O2S2
Molecular Weight520.51 g/mol
Exact Mass519.06
IUPAC Name6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC(CCl)CCl)cc2S3)[nH]1
InChIInChI=1S/C24H23Cl2N3O2S2/c25-13-16(14-26)27-15-4-5-20-22(10-15)32-21-3-1-2-18(24(21)33-20)19-11-17(12-23(30)28-19)29-6-8-31-9-7-29/h1-5,10-12,16,27H,6-9,13-14H2,(H,28,30)
InChIKeyCGRHOLUQKNBKDO-UHFFFAOYSA-N
XLogP5.75
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173
4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394825
6-[7-[1-(5-methylpyrazin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393848
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-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121393816
6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393836
6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468132

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394567) is 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC(CCl)CCl)cc2S3)[nH]1.
What is the InChIKey of 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is CGRHOLUQKNBKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S2/c25-13-16(14-26)27-15-4-5-20-22(10-15)32-21-3-1-2-18(24(21)33-20)19-11-17(12-23(30)28-19)29-6-8-31-9-7-29/h1-5,10-12,16,27H,6-9,13-14H2,(H,28,30).
What are the key properties of 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 520.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).