methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate

C12H10BrNO3S — CID 78850858

IUPACmethyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(Br)cn1
InChIInChI=1S/C12H10BrNO3S/c1-16-12(15)11-8(4-5-17-11)7-18-10-3-2-9(13)6-14-10/h2-6H,7H2,1H3
InChIKeyMGNRZHDICGWORA-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.52
Rot. Bonds4

About methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 78850858) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID78850858
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Namemethyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(Br)cn1
InChIInChI=1S/C12H10BrNO3S/c1-16-12(15)11-8(4-5-17-11)7-18-10-3-2-9(13)6-14-10/h2-6H,7H2,1H3
InChIKeyMGNRZHDICGWORA-UHFFFAOYSA-N
XLogP3.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate (CID 78850858) is methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1ccc(Br)cn1.
What is the InChIKey of methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MGNRZHDICGWORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-16-12(15)11-8(4-5-17-11)7-18-10-3-2-9(13)6-14-10/h2-6H,7H2,1H3.
What are the key properties of methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 328.19 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 78850858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).