ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C19H16N4O3S — CID 2416166

IUPACethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H16N4O3S/c1-2-25-18(24)17-15(14-10-6-7-11-16(14)26-17)12-27-19-20-21-22-23(19)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyCPGOGRMFZZCVMU-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.88
Rot. Bonds6

About ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 2416166) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID2416166
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Nameethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H16N4O3S/c1-2-25-18(24)17-15(14-10-6-7-11-16(14)26-17)12-27-19-20-21-22-23(19)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyCPGOGRMFZZCVMU-UHFFFAOYSA-N
XLogP3.88
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 2416166) is ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is CPGOGRMFZZCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-2-25-18(24)17-15(14-10-6-7-11-16(14)26-17)12-27-19-20-21-22-23(19)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2416166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).