2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one

C25H19NO3S2 — CID 11583137

IUPAC2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one
SMILESO=c1cc(N2CCOCC2)oc2ccc(-c3cccc4c3Sc3ccccc3S4)cc12
InChIInChI=1S/C25H19NO3S2/c27-19-15-24(26-10-12-28-13-11-26)29-20-9-8-16(14-18(19)20)17-4-3-7-23-25(17)31-22-6-2-1-5-21(22)30-23/h1-9,14-15H,10-13H2
InChIKeyNXGBJPCXFKHQKN-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.91
Rot. Bonds2

About 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one

2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one (PubChem CID 11583137) has the molecular formula C25H19NO3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one
PubChem CID11583137
Molecular FormulaC25H19NO3S2
Molecular Weight445.57 g/mol
Exact Mass445.08
IUPAC Name2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one
SMILESO=c1cc(N2CCOCC2)oc2ccc(-c3cccc4c3Sc3ccccc3S4)cc12
InChIInChI=1S/C25H19NO3S2/c27-19-15-24(26-10-12-28-13-11-26)29-20-9-8-16(14-18(19)20)17-4-3-7-23-25(17)31-22-6-2-1-5-21(22)30-23/h1-9,14-15H,10-13H2
InChIKeyNXGBJPCXFKHQKN-UHFFFAOYSA-N
XLogP5.91
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one?
The IUPAC name of 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one (CID 11583137) is 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one.
What is the SMILES notation for 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one?
The canonical SMILES for 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one is O=c1cc(N2CCOCC2)oc2ccc(-c3cccc4c3Sc3ccccc3S4)cc12.
What is the InChIKey of 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one?
The InChIKey is NXGBJPCXFKHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3S2/c27-19-15-24(26-10-12-28-13-11-26)29-20-9-8-16(14-18(19)20)17-4-3-7-23-25(17)31-22-6-2-1-5-21(22)30-23/h1-9,14-15H,10-13H2.
What are the key properties of 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one?
2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one has a molecular weight of 445.57 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one is sourced from PubChem (CID 11583137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).