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

C23H21N3O4S2 — CID 59128697

IUPACethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C=C(C)C)cc23)cs1
InChIInChI=1S/C23H21N3O4S2/c1-4-30-23(27)22-25-20(14-31-22)19-13-26(32(28,29)17-8-6-5-7-9-17)21-18(19)11-16(12-24-21)10-15(2)3/h5-14H,4H2,1-3H3
InChIKeyJXBJWSYWGOLMSR-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds6

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

ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59128697) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59128697
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C=C(C)C)cc23)cs1
InChIInChI=1S/C23H21N3O4S2/c1-4-30-23(27)22-25-20(14-31-22)19-13-26(32(28,29)17-8-6-5-7-9-17)21-18(19)11-16(12-24-21)10-15(2)3/h5-14H,4H2,1-3H3
InChIKeyJXBJWSYWGOLMSR-UHFFFAOYSA-N
XLogP5.00
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 55.00
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-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59128697) is ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C=C(C)C)cc23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is JXBJWSYWGOLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-4-30-23(27)22-25-20(14-31-22)19-13-26(32(28,29)17-8-6-5-7-9-17)21-18(19)11-16(12-24-21)10-15(2)3/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.00, 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-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59128697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).