[2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

C26H26N4OS — CID 56675443

IUPAC[2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cccc(C)c1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIInChI=1S/C26H26N4OS/c1-18-8-6-9-19(2)24(18)32-26-22(25(31)29-16-14-27-15-17-29)23-21(12-7-13-28-23)30(26)20-10-4-3-5-11-20/h3-13,27H,14-17H2,1-2H3
InChIKeyJMWORWQLZQVPDR-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.84
Rot. Bonds4

About [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56675443) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56675443
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name[2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cccc(C)c1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIInChI=1S/C26H26N4OS/c1-18-8-6-9-19(2)24(18)32-26-22(25(31)29-16-14-27-15-17-29)23-21(12-7-13-28-23)30(26)20-10-4-3-5-11-20/h3-13,27H,14-17H2,1-2H3
InChIKeyJMWORWQLZQVPDR-UHFFFAOYSA-N
XLogP4.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56675443) is [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1cccc(C)c1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is JMWORWQLZQVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-8-6-9-19(2)24(18)32-26-22(25(31)29-16-14-27-15-17-29)23-21(12-7-13-28-23)30(26)20-10-4-3-5-11-20/h3-13,27H,14-17H2,1-2H3.
What are the key properties of [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 442.59 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56675443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).