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

C19H15N3O4S2 — CID 135062751

IUPACethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C19H15N3O4S2/c1-2-26-19(23)16-12-21-18(27-16)15-8-10-20-17-14(15)9-11-22(17)28(24,25)13-6-4-3-5-7-13/h3-12H,2H2,1H3
InChIKeyFTSXAOVRPSFQFQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 135062751) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID135062751
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Nameethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C19H15N3O4S2/c1-2-26-19(23)16-12-21-18(27-16)15-8-10-20-17-14(15)9-11-22(17)28(24,25)13-6-4-3-5-7-13/h3-12H,2H2,1H3
InChIKeyFTSXAOVRPSFQFQ-UHFFFAOYSA-N
XLogP3.57
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.57
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[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate (CID 135062751) is ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is FTSXAOVRPSFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-2-26-19(23)16-12-21-18(27-16)15-8-10-20-17-14(15)9-11-22(17)28(24,25)13-6-4-3-5-7-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 3.57, 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[2,3-b]pyridin-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).