methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C14H13N3O2S — CID 70866177

IUPACmethyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cccs3)cnc2[nH]1
InChIInChI=1S/C14H13N3O2S/c1-19-14(18)12-6-9-5-10(7-16-13(9)17-12)15-8-11-3-2-4-20-11/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyCVNGIJDNTWLTPR-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.02
Rot. Bonds4

About methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866177) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866177
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Namemethyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cccs3)cnc2[nH]1
InChIInChI=1S/C14H13N3O2S/c1-19-14(18)12-6-9-5-10(7-16-13(9)17-12)15-8-11-3-2-4-20-11/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyCVNGIJDNTWLTPR-UHFFFAOYSA-N
XLogP3.02
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866177) is methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cccs3)cnc2[nH]1.
What is the InChIKey of methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CVNGIJDNTWLTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-19-14(18)12-6-9-5-10(7-16-13(9)17-12)15-8-11-3-2-4-20-11/h2-7,15H,8H2,1H3,(H,16,17).
What are the key properties of methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).