2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one

C27H28N2O4S — CID 162662085

IUPAC2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
SMILESCC1(CNc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)COC1
InChIInChI=1S/C27H28N2O4S/c1-27(16-32-17-27)15-28-20-5-6-24-19(12-20)11-18-3-2-4-22(26(18)34-24)23-13-21(30)14-25(33-23)29-7-9-31-10-8-29/h2-6,12-14,28H,7-11,15-17H2,1H3
InChIKeyKYGJXLFNYUDBDU-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.65
Rot. Bonds5

About 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one

2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one (PubChem CID 162662085) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
PubChem CID162662085
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
SMILESCC1(CNc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)COC1
InChIInChI=1S/C27H28N2O4S/c1-27(16-32-17-27)15-28-20-5-6-24-19(12-20)11-18-3-2-4-22(26(18)34-24)23-13-21(30)14-25(33-23)29-7-9-31-10-8-29/h2-6,12-14,28H,7-11,15-17H2,1H3
InChIKeyKYGJXLFNYUDBDU-UHFFFAOYSA-N
XLogP4.65
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one (CID 162662085) is 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one is CC1(CNc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)COC1.
What is the InChIKey of 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
The InChIKey is KYGJXLFNYUDBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-27(16-32-17-27)15-28-20-5-6-24-19(12-20)11-18-3-2-4-22(26(18)34-24)23-13-21(30)14-25(33-23)29-7-9-31-10-8-29/h2-6,12-14,28H,7-11,15-17H2,1H3.
What are the key properties of 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one has a molecular weight of 476.60 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 162662085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).