2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C15H19N5O3S — CID 646277

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C15H19N5O3S/c1-22-12-6-5-11(9-13(12)23-2)20-15(16-17-18-20)24-10-14(21)19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyJNKWEVCTDVEWPY-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.39
Rot. Bonds6

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 646277) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID646277
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C15H19N5O3S/c1-22-12-6-5-11(9-13(12)23-2)20-15(16-17-18-20)24-10-14(21)19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyJNKWEVCTDVEWPY-UHFFFAOYSA-N
XLogP1.39
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
2-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfonyl-1-piperidin-1-ylethanone
CID 1263400
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetic acid isopropyl ester
CID 645572
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 646327
N-Benzo[1,3]dioxol-5-yl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647456
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 649536
N-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 655703
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 646277) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is JNKWEVCTDVEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-22-12-6-5-11(9-13(12)23-2)20-15(16-17-18-20)24-10-14(21)19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 349.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 646277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).