ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate

C14H13N3O2S — CID 71020337

IUPACethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2c[nH]c3ncccc23)cc1N
InChIInChI=1S/C14H13N3O2S/c1-2-19-14(18)12-10(15)6-11(20-12)9-7-17-13-8(9)4-3-5-16-13/h3-7H,2,15H2,1H3,(H,16,17)
InChIKeyVVTNZYRULHABIV-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.05
Rot. Bonds3

About ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate

ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate (PubChem CID 71020337) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate
PubChem CID71020337
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Nameethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2c[nH]c3ncccc23)cc1N
InChIInChI=1S/C14H13N3O2S/c1-2-19-14(18)12-10(15)6-11(20-12)9-7-17-13-8(9)4-3-5-16-13/h3-7H,2,15H2,1H3,(H,16,17)
InChIKeyVVTNZYRULHABIV-UHFFFAOYSA-N
XLogP3.05
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate (CID 71020337) is ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2c[nH]c3ncccc23)cc1N.
What is the InChIKey of ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate?
The InChIKey is VVTNZYRULHABIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-19-14(18)12-10(15)6-11(20-12)9-7-17-13-8(9)4-3-5-16-13/h3-7H,2,15H2,1H3,(H,16,17).
What are the key properties of ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate?
ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate is sourced from PubChem (CID 71020337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).