4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C23H21N3O3S2 — CID 59239659

IUPAC4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1
InChIInChI=1S/C23H21N3O3S2/c1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16/h2-6,11-14,16H,7-10H2,1H3
InChIKeyWYRYOIKNXIPAGE-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.93
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 59239659) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID59239659
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1
InChIInChI=1S/C23H21N3O3S2/c1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16/h2-6,11-14,16H,7-10H2,1H3
InChIKeyWYRYOIKNXIPAGE-UHFFFAOYSA-N
XLogP4.93
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 59239659) is 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is WYRYOIKNXIPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16/h2-6,11-14,16H,7-10H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 451.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 59239659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).