methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate

C13H16N4O3S — CID 24620978

IUPACmethyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnnn1C1CCCC1
InChIInChI=1S/C13H16N4O3S/c1-19-12(18)10-6-7-20-11(10)8-21-13-14-15-16-17(13)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyFQPPYZNMKCURQT-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate

methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 24620978) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID24620978
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnnn1C1CCCC1
InChIInChI=1S/C13H16N4O3S/c1-19-12(18)10-6-7-20-11(10)8-21-13-14-15-16-17(13)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyFQPPYZNMKCURQT-UHFFFAOYSA-N
XLogP2.46
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate (CID 24620978) is methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnnn1C1CCCC1.
What is the InChIKey of methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is FQPPYZNMKCURQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-19-12(18)10-6-7-20-11(10)8-21-13-14-15-16-17(13)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3.
What are the key properties of methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 24620978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).