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

C20H17N3O4S2 — CID 68755526

IUPACethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)n2)nc1C
InChIInChI=1S/C20H17N3O4S2/c1-3-27-20(24)18-13(2)21-19(28-18)16-9-10-17-15(22-16)11-12-23(17)29(25,26)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyKTUXFGJQIWQWRT-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.88
Rot. Bonds5

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

ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68755526) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID68755526
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Nameethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)n2)nc1C
InChIInChI=1S/C20H17N3O4S2/c1-3-27-20(24)18-13(2)21-19(28-18)16-9-10-17-15(22-16)11-12-23(17)29(25,26)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyKTUXFGJQIWQWRT-UHFFFAOYSA-N
XLogP3.88
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 68755526) is ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)n2)nc1C.
What is the InChIKey of ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KTUXFGJQIWQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-3-27-20(24)18-13(2)21-19(28-18)16-9-10-17-15(22-16)11-12-23(17)29(25,26)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68755526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).