ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C27H25N3O3S2 — CID 2414181

IUPACethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(Cc2cccs2)n1CCc1ccccc1
InChIInChI=1S/C27H25N3O3S2/c1-2-32-26(31)25-22(21-12-6-7-13-23(21)33-25)18-35-27-29-28-24(17-20-11-8-16-34-20)30(27)15-14-19-9-4-3-5-10-19/h3-13,16H,2,14-15,17-18H2,1H3
InChIKeyYBGXAQFAUBRFGP-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.39
Rot. Bonds10

About ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 2414181) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID2414181
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Nameethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(Cc2cccs2)n1CCc1ccccc1
InChIInChI=1S/C27H25N3O3S2/c1-2-32-26(31)25-22(21-12-6-7-13-23(21)33-25)18-35-27-29-28-24(17-20-11-8-16-34-20)30(27)15-14-19-9-4-3-5-10-19/h3-13,16H,2,14-15,17-18H2,1H3
InChIKeyYBGXAQFAUBRFGP-UHFFFAOYSA-N
XLogP6.39
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 2414181) is ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnc(Cc2cccs2)n1CCc1ccccc1.
What is the InChIKey of ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is YBGXAQFAUBRFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-2-32-26(31)25-22(21-12-6-7-13-23(21)33-25)18-35-27-29-28-24(17-20-11-8-16-34-20)30(27)15-14-19-9-4-3-5-10-19/h3-13,16H,2,14-15,17-18H2,1H3.
What are the key properties of ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2414181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).