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

C13H12N4O4S — CID 31032427

IUPACmethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnnn1Cc1ccco1
InChIInChI=1S/C13H12N4O4S/c1-19-12(18)10-4-6-21-11(10)8-22-13-14-15-16-17(13)7-9-3-2-5-20-9/h2-6H,7-8H2,1H3
InChIKeyKPJUEBYGTBJASS-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.99
Rot. Bonds6

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

methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 31032427) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID31032427
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Namemethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnnn1Cc1ccco1
InChIInChI=1S/C13H12N4O4S/c1-19-12(18)10-4-6-21-11(10)8-22-13-14-15-16-17(13)7-9-3-2-5-20-9/h2-6H,7-8H2,1H3
InChIKeyKPJUEBYGTBJASS-UHFFFAOYSA-N
XLogP1.99
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 24620960
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620958
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978
butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47138505
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(3-methoxyphenyl)ethanone
CID 17481501
N-cyclopropyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 47138151
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 18140834
5-(2-chloroprop-2-enylsulfanyl)-1-(furan-2-ylmethyl)tetrazole
CID 47138145
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 18140670
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(furan-2-ylmethyl)tetrazole
CID 18140859
ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42104934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate (CID 31032427) is methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnnn1Cc1ccco1.
What is the InChIKey of methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is KPJUEBYGTBJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-19-12(18)10-4-6-21-11(10)8-22-13-14-15-16-17(13)7-9-3-2-5-20-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 31032427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).