1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H15N3O3S2 — CID 26028027

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H15N3O3S2/c21-14(11-3-4-15-12(8-11)5-7-23-15)10-24-17-20-19-16(25-17)18-9-13-2-1-6-22-13/h1-4,6,8H,5,7,9-10H2,(H,18,19)
InChIKeyVSGNRRWZQKAQEZ-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.65
Rot. Bonds7

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 26028027) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID26028027
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H15N3O3S2/c21-14(11-3-4-15-12(8-11)5-7-23-15)10-24-17-20-19-16(25-17)18-9-13-2-1-6-22-13/h1-4,6,8H,5,7,9-10H2,(H,18,19)
InChIKeyVSGNRRWZQKAQEZ-UHFFFAOYSA-N
XLogP3.65
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 33497453
N'-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 40674283
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 9380568
methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 27789974
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51210249
N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55481979
N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 8541976
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8542146
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 8541815
N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 51210264
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27790135

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 26028027) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is VSGNRRWZQKAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-14(11-3-4-15-12(8-11)5-7-23-15)10-24-17-20-19-16(25-17)18-9-13-2-1-6-22-13/h1-4,6,8H,5,7,9-10H2,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 373.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 26028027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).