[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C24H24N4O4S2 — CID 59262702

IUPAC[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)C[C@H](C)O1
InChIInChI=1S/C24H24N4O4S2/c1-14-12-28(13-15(2)32-14)23(29)21-10-19-20(33-21)8-7-16-11-25-24(27-22(16)19)26-17-5-4-6-18(9-17)34(3,30)31/h4-11,14-15H,12-13H2,1-3H3,(H,25,26,27)/t14-,15+
InChIKeyIRQXGKZSFFYKBJ-GASCZTMLSA-N
MW496.61 g/mol
LogP4.24
Rot. Bonds4

About [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262702) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262702
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)C[C@H](C)O1
InChIInChI=1S/C24H24N4O4S2/c1-14-12-28(13-15(2)32-14)23(29)21-10-19-20(33-21)8-7-16-11-25-24(27-22(16)19)26-17-5-4-6-18(9-17)34(3,30)31/h4-11,14-15H,12-13H2,1-3H3,(H,25,26,27)/t14-,15+
InChIKeyIRQXGKZSFFYKBJ-GASCZTMLSA-N
XLogP4.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262702) is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is C[C@@H]1CN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)C[C@H](C)O1.
What is the InChIKey of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is IRQXGKZSFFYKBJ-GASCZTMLSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-14-12-28(13-15(2)32-14)23(29)21-10-19-20(33-21)8-7-16-11-25-24(27-22(16)19)26-17-5-4-6-18(9-17)34(3,30)31/h4-11,14-15H,12-13H2,1-3H3,(H,25,26,27)/t14-,15+.
What are the key properties of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 496.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).