4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine

C22H30N4O2S2 — CID 127045871

IUPAC4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
SMILESCc1cc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)c(C)s1
InChIInChI=1S/C22H30N4O2S2/c1-15(2)14-30(27,28)26-7-6-18-20(19-12-16(3)29-17(19)4)13-21(23-22(18)26)25-10-8-24(5)9-11-25/h6-7,12-13,15H,8-11,14H2,1-5H3
InChIKeyOENRUMHRBQYCEY-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.97
Rot. Bonds5

About 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine

4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine (PubChem CID 127045871) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
PubChem CID127045871
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
SMILESCc1cc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)c(C)s1
InChIInChI=1S/C22H30N4O2S2/c1-15(2)14-30(27,28)26-7-6-18-20(19-12-16(3)29-17(19)4)13-21(23-22(18)26)25-10-8-24(5)9-11-25/h6-7,12-13,15H,8-11,14H2,1-5H3
InChIKeyOENRUMHRBQYCEY-UHFFFAOYSA-N
XLogP3.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine (CID 127045871) is 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine is Cc1cc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
The InChIKey is OENRUMHRBQYCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-15(2)14-30(27,28)26-7-6-18-20(19-12-16(3)29-17(19)4)13-21(23-22(18)26)25-10-8-24(5)9-11-25/h6-7,12-13,15H,8-11,14H2,1-5H3.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine has a molecular weight of 446.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127045871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).