(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol

C22H27N3O4S — CID 67343380

IUPAC(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCSCC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O4S/c1-22(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/h9-12,20,26H,5-8H2,1-4H3,(H,23,24)
InChIKeyCXDNWHZLLCQWJI-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.22
Rot. Bonds6

About (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol

(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol (PubChem CID 67343380) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol.

Molecular Properties

Compound Name(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol
PubChem CID67343380
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCSCC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O4S/c1-22(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/h9-12,20,26H,5-8H2,1-4H3,(H,23,24)
InChIKeyCXDNWHZLLCQWJI-UHFFFAOYSA-N
XLogP4.22
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 117769739
6-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538773
3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride
CID 44532883
2-(1H-indol-2-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195225
2-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195226
2-(1H-indol-7-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195229
2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine
CID 155516193
6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1H-benzimidazole
CID 155550554
5,6-dimethoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1H-benzimidazole
CID 155561929
[(2S,6R)-4-(pyridin-4-ylmethyl)-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methanol
CID 49786863
2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1H-benzimidazole
CID 155566390

Frequently Asked Questions

What is the IUPAC name of (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol?
The IUPAC name of (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol (CID 67343380) is (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol.
What is the SMILES notation for (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol?
The canonical SMILES for (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol is COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCSCC4)c3n2)cc(OC)c1OC.
What is the InChIKey of (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol?
The InChIKey is CXDNWHZLLCQWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(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/h9-12,20,26H,5-8H2,1-4H3,(H,23,24).
What are the key properties of (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol?
(4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol has a molecular weight of 429.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthian-4-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol is sourced from PubChem (CID 67343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).