methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate

C18H20N4O3S — CID 8804288

IUPACmethyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nnnn2-c2ccc(C(C)C)cc2)oc1C
InChIInChI=1S/C18H20N4O3S/c1-11(2)13-5-7-14(8-6-13)22-18(19-20-21-22)26-10-15-9-16(12(3)25-15)17(23)24-4/h5-9,11H,10H2,1-4H3
InChIKeyANDQINJDDUKGHC-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate

methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 8804288) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID8804288
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namemethyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nnnn2-c2ccc(C(C)C)cc2)oc1C
InChIInChI=1S/C18H20N4O3S/c1-11(2)13-5-7-14(8-6-13)22-18(19-20-21-22)26-10-15-9-16(12(3)25-15)17(23)24-4/h5-9,11H,10H2,1-4H3
InChIKeyANDQINJDDUKGHC-UHFFFAOYSA-N
XLogP3.77
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7801141
methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 8787133
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7561504
1-[4-methoxy-3-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 7713627
methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 2121002
methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 7869617
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16595572
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
1-(5-fluoro-2-methoxyphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561633

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate (CID 8804288) is methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1cc(CSc2nnnn2-c2ccc(C(C)C)cc2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is ANDQINJDDUKGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11(2)13-5-7-14(8-6-13)22-18(19-20-21-22)26-10-15-9-16(12(3)25-15)17(23)24-4/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 8804288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).