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

C20H17N3O2S — CID 11610245

IUPACethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c(C)s1
InChIInChI=1S/C20H17N3O2S/c1-3-25-20(24)19-23-17(12(2)26-19)16-11-22-18-15(16)9-14(10-21-18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyWWCMUVSWCCLCQD-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.84
Rot. Bonds4

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

ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate (PubChem CID 11610245) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
PubChem CID11610245
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Nameethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c(C)s1
InChIInChI=1S/C20H17N3O2S/c1-3-25-20(24)19-23-17(12(2)26-19)16-11-22-18-15(16)9-14(10-21-18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyWWCMUVSWCCLCQD-UHFFFAOYSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate (CID 11610245) is ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c(C)s1.
What is the InChIKey of ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is WWCMUVSWCCLCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-3-25-20(24)19-23-17(12(2)26-19)16-11-22-18-15(16)9-14(10-21-18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 11610245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).