(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid

C14H10N2O2S — CID 18400711

IUPAC(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2ncccc12)c1ccsc1
InChIInChI=1S/C14H10N2O2S/c17-14(18)12(9-3-5-19-8-9)6-10-7-16-13-11(10)2-1-4-15-13/h1-8H,(H,15,16)(H,17,18)/b12-6+
InChIKeyHXZVSPSGNWFTEK-WUXMJOGZSA-N
MW270.31 g/mol
LogP3.25
Rot. Bonds3

About (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid

(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid (PubChem CID 18400711) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid
PubChem CID18400711
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2ncccc12)c1ccsc1
InChIInChI=1S/C14H10N2O2S/c17-14(18)12(9-3-5-19-8-9)6-10-7-16-13-11(10)2-1-4-15-13/h1-8H,(H,15,16)(H,17,18)/b12-6+
InChIKeyHXZVSPSGNWFTEK-WUXMJOGZSA-N
XLogP3.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid (CID 18400711) is (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid is O=C(O)/C(=C/c1c[nH]c2ncccc12)c1ccsc1.
What is the InChIKey of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid?
The InChIKey is HXZVSPSGNWFTEK-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-14(18)12(9-3-5-19-8-9)6-10-7-16-13-11(10)2-1-4-15-13/h1-8H,(H,15,16)(H,17,18)/b12-6+.
What are the key properties of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid?
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid has a molecular weight of 270.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 18400711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).