7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

C22H21N3O3S — CID 66764065

IUPAC7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1
InChIInChI=1S/C22H21N3O3S/c1-14(2)29(26,27)18-9-7-15(8-10-18)20-13-24-22-21(25-20)19(12-23-22)16-5-4-6-17(11-16)28-3/h4-14H,1-3H3,(H,23,24)
InChIKeyBFQCXCUVUUPLAY-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.48
Rot. Bonds5

About 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 66764065) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID66764065
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1
InChIInChI=1S/C22H21N3O3S/c1-14(2)29(26,27)18-9-7-15(8-10-18)20-13-24-22-21(25-20)19(12-23-22)16-5-4-6-17(11-16)28-3/h4-14H,1-3H3,(H,23,24)
InChIKeyBFQCXCUVUUPLAY-UHFFFAOYSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 66764065) is 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is COc1cccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is BFQCXCUVUUPLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(2)29(26,27)18-9-7-15(8-10-18)20-13-24-22-21(25-20)19(12-23-22)16-5-4-6-17(11-16)28-3/h4-14H,1-3H3,(H,23,24).
What are the key properties of 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 407.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 66764065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).