(4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C44H50N6O10S2 — CID 157412876

IUPAC(4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCS(=O)(=O)CC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCSCC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H25N3O6S.C22H25N3O4S/c1-22(5-7-32(27,28)8-6-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(29-2)19(31-4)17(10-13)30-3;1-22(5-7-30-8-6-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-2)19(29-4)17(10-13)28-3/h9-12H,5-8H2,1-4H3,(H,23,24);9-12H,5-8H2,1-4H3,(H,23,24)
InChIKeyBOMLCBYPMVYLRU-UHFFFAOYSA-N
MW887.05 g/mol
LogP7.41
Rot. Bonds12

About (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

(4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 157412876) has the molecular formula C44H50N6O10S2 and a molecular weight of 887.05 g/mol. Its IUPAC name is (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID157412876
Molecular FormulaC44H50N6O10S2
Molecular Weight887.05 g/mol
Exact Mass886.30
IUPAC Name(4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCS(=O)(=O)CC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCSCC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H25N3O6S.C22H25N3O4S/c1-22(5-7-32(27,28)8-6-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(29-2)19(31-4)17(10-13)30-3;1-22(5-7-30-8-6-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-2)19(29-4)17(10-13)28-3/h9-12H,5-8H2,1-4H3,(H,23,24);9-12H,5-8H2,1-4H3,(H,23,24)
InChIKeyBOMLCBYPMVYLRU-UHFFFAOYSA-N
XLogP7.41
TPSA206.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.05
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 157412876) is (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCS(=O)(=O)CC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCSCC4)c3n2)cc(OC)c1OC.
What is the InChIKey of (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is BOMLCBYPMVYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S.C22H25N3O4S/c1-22(5-7-32(27,28)8-6-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(29-2)19(31-4)17(10-13)30-3;1-22(5-7-30-8-6-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-2)19(29-4)17(10-13)28-3/h9-12H,5-8H2,1-4H3,(H,23,24);9-12H,5-8H2,1-4H3,(H,23,24).
What are the key properties of (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
(4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 887.05 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-dioxothian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 157412876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).