1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C18H18N4O4S — CID 2617712

IUPAC1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18N4O4S/c1-24-14-7-5-13(6-8-14)22-18(19-20-21-22)27-11-15(23)12-4-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3
InChIKeyIPRDDSCWYHZPRO-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.66
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2617712) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2617712
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18N4O4S/c1-24-14-7-5-13(6-8-14)22-18(19-20-21-22)27-11-15(23)12-4-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3
InChIKeyIPRDDSCWYHZPRO-UHFFFAOYSA-N
XLogP2.66
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.66
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-(3,4-Dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 713665
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
1-(2,5-Dimethoxy-phenyl)-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 648613
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)-2H-tetrazol-5-ylsulfanyl]ethanone
CID 25147777
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 2617712) is 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is IPRDDSCWYHZPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-24-14-7-5-13(6-8-14)22-18(19-20-21-22)27-11-15(23)12-4-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 386.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2617712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).