methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C18H17N5O4S — CID 33093690

IUPACmethyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2OC)c1
InChIInChI=1S/C18H17N5O4S/c1-26-15-9-4-3-8-14(15)23-18(20-21-22-23)28-11-16(24)19-13-7-5-6-12(10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyUSQGRANNQNIYSI-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.19
Rot. Bonds7

About methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 33093690) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID33093690
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Namemethyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2OC)c1
InChIInChI=1S/C18H17N5O4S/c1-26-15-9-4-3-8-14(15)23-18(20-21-22-23)28-11-16(24)19-13-7-5-6-12(10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyUSQGRANNQNIYSI-UHFFFAOYSA-N
XLogP2.19
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16536135
N-(4-ethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3671100
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
N-(3-fluoro-4-methylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5141094
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 6491205
N-(2,6-diethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 997307
N-(2,6-difluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536120
N-(3-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 16649456
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 46677168
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-phenoxyphenyl)acetamide
CID 16537053
methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1265628

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 33093690) is methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2OC)c1.
What is the InChIKey of methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is USQGRANNQNIYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-26-15-9-4-3-8-14(15)23-18(20-21-22-23)28-11-16(24)19-13-7-5-6-12(10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24).
What are the key properties of methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 399.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 33093690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).