(E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid

C10H7BrN2O2S — CID 18450638

IUPAC(E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid
SMILESNc1ncc(/C=C/C(=O)O)c2scc(Br)c12
InChIInChI=1S/C10H7BrN2O2S/c11-6-4-16-9-5(1-2-7(14)15)3-13-10(12)8(6)9/h1-4H,(H2,12,13)(H,14,15)/b2-1+
InChIKeyXXRKAUZAVNCSBG-OWOJBTEDSA-N
MW299.15 g/mol
LogP2.74
Rot. Bonds2

About (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid

(E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid (PubChem CID 18450638) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid
PubChem CID18450638
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Name(E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid
SMILESNc1ncc(/C=C/C(=O)O)c2scc(Br)c12
InChIInChI=1S/C10H7BrN2O2S/c11-6-4-16-9-5(1-2-7(14)15)3-13-10(12)8(6)9/h1-4H,(H2,12,13)(H,14,15)/b2-1+
InChIKeyXXRKAUZAVNCSBG-OWOJBTEDSA-N
XLogP2.74
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid (CID 18450638) is (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid is Nc1ncc(/C=C/C(=O)O)c2scc(Br)c12.
What is the InChIKey of (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid?
The InChIKey is XXRKAUZAVNCSBG-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c11-6-4-16-9-5(1-2-7(14)15)3-13-10(12)8(6)9/h1-4H,(H2,12,13)(H,14,15)/b2-1+.
What are the key properties of (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid?
(E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid has a molecular weight of 299.15 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 18450638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).