ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C18H18BrN3O3S2 — CID 55997674

IUPACethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(N2CCCC2)s1
InChIInChI=1S/C18H18BrN3O3S2/c1-2-24-16(23)15-13(12-9-11(19)5-6-14(12)25-15)10-26-18-21-20-17(27-18)22-7-3-4-8-22/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyPBNNBYXBCJMOON-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.12
Rot. Bonds6

About ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 55997674) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID55997674
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC Nameethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(N2CCCC2)s1
InChIInChI=1S/C18H18BrN3O3S2/c1-2-24-16(23)15-13(12-9-11(19)5-6-14(12)25-15)10-26-18-21-20-17(27-18)22-7-3-4-8-22/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyPBNNBYXBCJMOON-UHFFFAOYSA-N
XLogP5.12
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 55997674) is ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(N2CCCC2)s1.
What is the InChIKey of ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is PBNNBYXBCJMOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-2-24-16(23)15-13(12-9-11(19)5-6-14(12)25-15)10-26-18-21-20-17(27-18)22-7-3-4-8-22/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 468.40 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55997674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).