ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

C25H19N3O4S2 — CID 67164776

IUPACethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4)cc23)cs1
InChIInChI=1S/C25H19N3O4S2/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17/h3-16H,2H2,1H3
InChIKeyBVFRKDBSXNINLV-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.24
Rot. Bonds6

About ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 67164776) has the molecular formula C25H19N3O4S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID67164776
Molecular FormulaC25H19N3O4S2
Molecular Weight489.58 g/mol
Exact Mass489.08
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4)cc23)cs1
InChIInChI=1S/C25H19N3O4S2/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17/h3-16H,2H2,1H3
InChIKeyBVFRKDBSXNINLV-UHFFFAOYSA-N
XLogP5.24
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 67164776) is ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4)cc23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is BVFRKDBSXNINLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S2/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17/h3-16H,2H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 67164776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).