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

C11H14N4O3S — CID 24620958

IUPACmethyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnnn1C(C)C
InChIInChI=1S/C11H14N4O3S/c1-7(2)15-11(12-13-14-15)19-6-9-8(4-5-18-9)10(16)17-3/h4-5,7H,6H2,1-3H3
InChIKeyOZVKOHSGBDOYHN-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.93
Rot. Bonds5

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

methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 24620958) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID24620958
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Namemethyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnnn1C(C)C
InChIInChI=1S/C11H14N4O3S/c1-7(2)15-11(12-13-14-15)19-6-9-8(4-5-18-9)10(16)17-3/h4-5,7H,6H2,1-3H3
InChIKeyOZVKOHSGBDOYHN-UHFFFAOYSA-N
XLogP1.93
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978
methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 31032427
methyl 2-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 24620960
methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 71907307
methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
CID 43302927
methyl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582413
methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582350
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 51091396
methyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31065720
ethyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylate
CID 51072366
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate (CID 24620958) is methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnnn1C(C)C.
What is the InChIKey of methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is OZVKOHSGBDOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-7(2)15-11(12-13-14-15)19-6-9-8(4-5-18-9)10(16)17-3/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 282.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 24620958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).