methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C19H19N5O5S — CID 644565

IUPACmethyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C19H19N5O5S/c1-27-14-8-9-16(28-2)15(10-14)20-17(25)11-30-19-21-22-23-24(19)13-6-4-12(5-7-13)18(26)29-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyIPBWJXGAFFWYHF-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.20
Rot. Bonds8

About methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 644565) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID644565
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Namemethyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C19H19N5O5S/c1-27-14-8-9-16(28-2)15(10-14)20-17(25)11-30-19-21-22-23-24(19)13-6-4-12(5-7-13)18(26)29-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyIPBWJXGAFFWYHF-UHFFFAOYSA-N
XLogP2.20
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate with MolForge

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Related Compounds

Methyl 4-(3-{[[(2-methoxyphenyl)imino](methylamino)methyl]thio}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 2869021
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-[4-(piperidine-1-carbonyl)-phenyl]-acetamide
CID 646039
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 649518
4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 1175547
N-(2-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2094416
[2-(2,5-Dimethoxyanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571257
N-(2-Methoxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 2616947
N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-2-phenylacetamide
CID 25163152
4-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzamide
CID 2254911

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 644565) is methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1.
What is the InChIKey of methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is IPBWJXGAFFWYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-27-14-8-9-16(28-2)15(10-14)20-17(25)11-30-19-21-22-23-24(19)13-6-4-12(5-7-13)18(26)29-3/h4-10H,11H2,1-3H3,(H,20,25).
What are the key properties of methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 429.46 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 644565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).