2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one

C30H34N4O4S2 — CID 153343108

IUPAC2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one
SMILESCN1CCN(CCC(=O)CNc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIInChI=1S/C30H34N4O4S2/c1-32-9-11-33(12-10-32)8-7-22(35)20-31-21-5-6-26-28(17-21)39-27-4-2-3-24(30(27)40-26)25-18-23(36)19-29(38-25)34-13-15-37-16-14-34/h2-6,17-19,31H,7-16,20H2,1H3
InChIKeyALDAZGNINZSXDR-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.38
Rot. Bonds8

About 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one

2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one (PubChem CID 153343108) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one
PubChem CID153343108
Molecular FormulaC30H34N4O4S2
Molecular Weight578.76 g/mol
Exact Mass578.20
IUPAC Name2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one
SMILESCN1CCN(CCC(=O)CNc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIInChI=1S/C30H34N4O4S2/c1-32-9-11-33(12-10-32)8-7-22(35)20-31-21-5-6-26-28(17-21)39-27-4-2-3-24(30(27)40-26)25-18-23(36)19-29(38-25)34-13-15-37-16-14-34/h2-6,17-19,31H,7-16,20H2,1H3
InChIKeyALDAZGNINZSXDR-UHFFFAOYSA-N
XLogP4.38
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one with MolForge

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Related Compounds

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide;3-(4-methylpiperazin-1-yl)-N-[6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthren-2-yl]propanamide;3-(4-methylpiperazin-1-yl)-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]propanamide;N-[6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthren-2-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanamide
CID 162205785
sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
CID 23662742
2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
CID 162662085
2-[(2S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide
CID 89223086
4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121393816
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-(2-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one
CID 22139452
6-[7-[(1-methylpiperidin-4-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407591
6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393966
6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394520
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 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one (CID 153343108) is 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one is CN1CCN(CCC(=O)CNc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1.
What is the InChIKey of 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one?
The InChIKey is ALDAZGNINZSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-32-9-11-33(12-10-32)8-7-22(35)20-31-21-5-6-26-28(17-21)39-27-4-2-3-24(30(27)40-26)25-18-23(36)19-29(38-25)34-13-15-37-16-14-34/h2-6,17-19,31H,7-16,20H2,1H3.
What are the key properties of 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one?
2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one has a molecular weight of 578.76 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 153343108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).