N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide

C17H23N5O4S2 — CID 3648554

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O4S2/c1-3-21(13-9-10-28(24,25)12-13)16(23)11-27-17-18-19-20-22(17)14-7-5-6-8-15(14)26-4-2/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyRVSKXEPZVIHFGP-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.19
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide (PubChem CID 3648554) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
PubChem CID3648554
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O4S2/c1-3-21(13-9-10-28(24,25)12-13)16(23)11-27-17-18-19-20-22(17)14-7-5-6-8-15(14)26-4-2/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyRVSKXEPZVIHFGP-UHFFFAOYSA-N
XLogP1.19
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26478144
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 154775349
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8686003
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide (CID 3648554) is N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide is CCOc1ccccc1-n1nnnc1SCC(=O)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
The InChIKey is RVSKXEPZVIHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-3-21(13-9-10-28(24,25)12-13)16(23)11-27-17-18-19-20-22(17)14-7-5-6-8-15(14)26-4-2/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide has a molecular weight of 425.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 3648554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).