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

C24H21N3O4S2 — CID 67164991

IUPACethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(C4=CCCC4)c23)cs1
InChIInChI=1S/C24H21N3O4S2/c1-2-31-24(28)23-26-20(15-32-23)19-14-27(33(29,30)17-10-4-3-5-11-17)22-21(19)18(12-13-25-22)16-8-6-7-9-16/h3-5,8,10-15H,2,6-7,9H2,1H3
InChIKeyZFJCEHAVAUYESE-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.14
Rot. Bonds6

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

ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 67164991) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID67164991
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(C4=CCCC4)c23)cs1
InChIInChI=1S/C24H21N3O4S2/c1-2-31-24(28)23-26-20(15-32-23)19-14-27(33(29,30)17-10-4-3-5-11-17)22-21(19)18(12-13-25-22)16-8-6-7-9-16/h3-5,8,10-15H,2,6-7,9H2,1H3
InChIKeyZFJCEHAVAUYESE-UHFFFAOYSA-N
XLogP5.14
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.14
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)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 67164991) is ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(C4=CCCC4)c23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZFJCEHAVAUYESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-2-31-24(28)23-26-20(15-32-23)19-14-27(33(29,30)17-10-4-3-5-11-17)22-21(19)18(12-13-25-22)16-8-6-7-9-16/h3-5,8,10-15H,2,6-7,9H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.14, 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)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 67164991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).