ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate

C14H14BrFN2O2S — CID 137384486

IUPACethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate
SMILESCCOC(=O)c1scc(CCNc2cccnc2Br)c1F
InChIInChI=1S/C14H14BrFN2O2S/c1-2-20-14(19)12-11(16)9(8-21-12)5-7-17-10-4-3-6-18-13(10)15/h3-4,6,8,17H,2,5,7H2,1H3
InChIKeyOOSNVVGYWZZUFW-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.88
Rot. Bonds6

About ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate

ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate (PubChem CID 137384486) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate
PubChem CID137384486
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Nameethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate
SMILESCCOC(=O)c1scc(CCNc2cccnc2Br)c1F
InChIInChI=1S/C14H14BrFN2O2S/c1-2-20-14(19)12-11(16)9(8-21-12)5-7-17-10-4-3-6-18-13(10)15/h3-4,6,8,17H,2,5,7H2,1H3
InChIKeyOOSNVVGYWZZUFW-UHFFFAOYSA-N
XLogP3.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate (CID 137384486) is ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate is CCOC(=O)c1scc(CCNc2cccnc2Br)c1F.
What is the InChIKey of ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate?
The InChIKey is OOSNVVGYWZZUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-2-20-14(19)12-11(16)9(8-21-12)5-7-17-10-4-3-6-18-13(10)15/h3-4,6,8,17H,2,5,7H2,1H3.
What are the key properties of ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate?
ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-bromo-3-pyridinyl)amino]ethyl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 137384486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).