1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C18H14N4O3S — CID 2998721

IUPAC1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C18H14N4O3S/c1-24-14-8-6-13(7-9-14)22-18(19-20-21-22)26-11-15(23)17-10-12-4-2-3-5-16(12)25-17/h2-10H,11H2,1H3
InChIKeyBXTRLTVKLVQHGT-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.39
Rot. Bonds6

About 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2998721) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2998721
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C18H14N4O3S/c1-24-14-8-6-13(7-9-14)22-18(19-20-21-22)26-11-15(23)17-10-12-4-2-3-5-16(12)25-17/h2-10H,11H2,1H3
InChIKeyBXTRLTVKLVQHGT-UHFFFAOYSA-N
XLogP3.39
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-Methylfuran-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2321873
Ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
1-(1-Benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2339924
1-(1-Benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2393360
Ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2615717
1-(1-benzofuran-2-yl)-2-{[1-(4-hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}ethan-1-one
CID 2809868
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
1-(1-Benzofuran-2-yl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 2732740
1-(3-Methoxy-phenyl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651816
1-(1-Benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2339904
1-[4-Ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 2415521
Ethyl 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2416166

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 2998721) is 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is BXTRLTVKLVQHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-24-14-8-6-13(7-9-14)22-18(19-20-21-22)26-11-15(23)17-10-12-4-2-3-5-16(12)25-17/h2-10H,11H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 366.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2998721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).