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

C19H18N4O4S — CID 2548881

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O4S/c1-12-3-5-16(25-2)14(9-12)23-19(20-21-22-23)28-11-15(24)13-4-6-17-18(10-13)27-8-7-26-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyPKPQBDYJYSMIPN-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.73
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2548881) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2548881
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O4S/c1-12-3-5-16(25-2)14(9-12)23-19(20-21-22-23)28-11-15(24)13-4-6-17-18(10-13)27-8-7-26-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyPKPQBDYJYSMIPN-UHFFFAOYSA-N
XLogP2.73
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
6-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2120931
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 5183136
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2-[1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 646021
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
6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2407781
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649
7-Methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one
CID 127028467
7-Methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one
CID 127028795

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2548881) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is PKPQBDYJYSMIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-3-5-16(25-2)14(9-12)23-19(20-21-22-23)28-11-15(24)13-4-6-17-18(10-13)27-8-7-26-17/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 398.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2548881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).