methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C19H19N5O4S — CID 1175411

IUPACmethyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C19H19N5O4S/c1-12-4-9-16(27-2)15(10-12)20-17(25)11-29-19-21-22-23-24(19)14-7-5-13(6-8-14)18(26)28-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyHFHUWLCIZXTSMP-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.50
Rot. Bonds7

About methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 1175411) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID1175411
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C19H19N5O4S/c1-12-4-9-16(27-2)15(10-12)20-17(25)11-29-19-21-22-23-24(19)14-7-5-13(6-8-14)18(26)28-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyHFHUWLCIZXTSMP-UHFFFAOYSA-N
XLogP2.50
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[[2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetamide
CID 31126878
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1175592
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1175605
N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616969
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
CID 8827574
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
N-(2-methoxy-5-methylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36794853
N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2385810
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1455235
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4238077
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 1175411) is methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is HFHUWLCIZXTSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-12-4-9-16(27-2)15(10-12)20-17(25)11-29-19-21-22-23-24(19)14-7-5-13(6-8-14)18(26)28-3/h4-10H,11H2,1-3H3,(H,20,25).
What are the key properties of methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 1175411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).