7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile

7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile (PubChem CID 157419304) has the molecular formula C65H65N11O9S5 and a molecular weight of 1304.64 g/mol. Its IUPAC name is 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name	7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile
PubChem CID	157419304
Molecular Formula	C65H65N11O9S5
Molecular Weight	1304.64 g/mol
Exact Mass	1303.36
IUPAC Name	7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile
SMILES	CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccccc4C(=O)N(C)C)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cscc4C#N)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4scc5c4OCCO5)c3n2)cc1.[H][H].[H][H].[H][H]
InChI	InChI=1S/C24H24N4O3S.C21H19N3O4S2.C20H16N4O2S2.3H2/c1-15(2)32(30,31)17-11-9-16(10-12-17)21-14-26-23-22(27-21)20(13-25-23)18-7-5-6-8-19(18)24(29)28(3)4;1-12(2)30(25,26)14-5-3-13(4-6-14)16-10-23-21-18(24-16)15(9-22-21)20-19-17(11-29-20)27-7-8-28-19;1-12(2)28(25,26)15-5-3-13(4-6-15)18-9-23-20-19(24-18)16(8-22-20)17-11-27-10-14(17)7-21;;;/h5-15H,1-4H3,(H,25,26);3-6,9-12H,7-8H2,1-2H3,(H,22,23);3-6,8-12H,1-2H3,(H,22,23);3*1H
InChIKey	BPFJEIYHHRCLCS-UHFFFAOYSA-N
XLogP	13.63
TPSA	289.69 Å²
H-Bond Donors	3
H-Bond Acceptors	18
Rotatable Bonds	13
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.64
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Analyze 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile?

The IUPAC name of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile (CID 157419304) is 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile.

What is the SMILES notation for 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile?

The canonical SMILES for 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccccc4C(=O)N(C)C)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cscc4C#N)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4scc5c4OCCO5)c3n2)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile?

The InChIKey is BPFJEIYHHRCLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S.C21H19N3O4S2.C20H16N4O2S2.3H2/c1-15(2)32(30,31)17-11-9-16(10-12-17)21-14-26-23-22(27-21)20(13-25-23)18-7-5-6-8-19(18)24(29)28(3)4;1-12(2)30(25,26)14-5-3-13(4-6-14)16-10-23-21-18(24-16)15(9-22-21)20-19-17(11-29-20)27-7-8-28-19;1-12(2)28(25,26)15-5-3-13(4-6-15)18-9-23-20-19(24-18)16(8-22-20)17-11-27-10-14(17)7-21;;;/h5-15H,1-4H3,(H,25,26);3-6,9-12H,7-8H2,1-2H3,(H,22,23);3-6,8-12H,1-2H3,(H,22,23);3*1H.

What are the key properties of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile?

Where does this data come from?

All data for 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 157419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).