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

C18H17N5O4S — CID 648565

IUPACmethyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C18H17N5O4S/c1-26-15-6-4-3-5-14(15)19-16(24)11-28-18-20-21-22-23(18)13-9-7-12(8-10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyCVMYIVWXOUSQJI-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.19
Rot. Bonds7

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

methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 648565) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID648565
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Namemethyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C18H17N5O4S/c1-26-15-6-4-3-5-14(15)19-16(24)11-28-18-20-21-22-23(18)13-9-7-12(8-10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyCVMYIVWXOUSQJI-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

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

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Related Compounds

methyl 4-[(5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755850
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
4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
N-(3-Amino-4-methyl-phenyl)-2-[1-(2-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1173903
N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 1175547
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
ethyl 4-[({[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1304072
N-(2-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2094416
4-[5-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 2293252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 648565) is methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is CVMYIVWXOUSQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-26-15-6-4-3-5-14(15)19-16(24)11-28-18-20-21-22-23(18)13-9-7-12(8-10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24).
What are the key properties of methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]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 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 648565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).