1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone

C19H16N4O5S — CID 646021

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2
InChIInChI=1S/C19H16N4O5S/c24-14(13-2-1-3-16-18(13)28-9-8-26-16)11-29-19-20-21-22-23(19)12-4-5-15-17(10-12)27-7-6-25-15/h1-5,10H,6-9,11H2
InChIKeyHKBHHJVPYDLBNY-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.18
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone (PubChem CID 646021) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone
PubChem CID646021
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2
InChIInChI=1S/C19H16N4O5S/c24-14(13-2-1-3-16-18(13)28-9-8-26-16)11-29-19-20-21-22-23(19)12-4-5-15-17(10-12)27-7-6-25-15/h1-5,10H,6-9,11H2
InChIKeyHKBHHJVPYDLBNY-UHFFFAOYSA-N
XLogP2.18
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-Dimethoxy-phenyl)-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 648613
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-(3-Methoxy-phenyl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651816
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 654798
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2548881
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649
1-[3-[[1-(3,4-Dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2725460
1-(2,5-Dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 1449807
1-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-YL)-1,2,3,4-tetrazol-5-YL]sulfanyl}ethanone
CID 1175742
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2482987

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone (CID 646021) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is HKBHHJVPYDLBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-14(13-2-1-3-16-18(13)28-9-8-26-16)11-29-19-20-21-22-23(19)12-4-5-15-17(10-12)27-7-6-25-15/h1-5,10H,6-9,11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 412.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 646021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).