methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate

C14H17N5O3S — CID 71949726

IUPACmethyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H17N5O3S/c1-22-14(21)12(6-7-23-2)16-13(20)10-4-3-5-11(8-10)19-9-15-17-18-19/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,20)
InChIKeyLJVVVTHWNABZAL-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.69
Rot. Bonds7

About methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate (PubChem CID 71949726) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
PubChem CID71949726
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Namemethyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H17N5O3S/c1-22-14(21)12(6-7-23-2)16-13(20)10-4-3-5-11(8-10)19-9-15-17-18-19/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,20)
InChIKeyLJVVVTHWNABZAL-UHFFFAOYSA-N
XLogP0.69
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
N-[(2R)-heptan-2-yl]-3-(tetrazol-1-yl)benzamide
CID 28935486
N-[(2R)-4-phenylbutan-2-yl]-3-(tetrazol-1-yl)benzamide
CID 42535237
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
N-(2-amino-1-cyclopropylethyl)-3-(tetrazol-1-yl)benzamide
CID 119614861
3-(tetrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709495
N-(dicyclopropylmethyl)-3-(tetrazol-1-yl)benzamide
CID 25492900
N-(2-amino-2-methylpropyl)-3-(tetrazol-1-yl)benzamide;hydrochloride
CID 119627787
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate (CID 71949726) is methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate?
The InChIKey is LJVVVTHWNABZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-22-14(21)12(6-7-23-2)16-13(20)10-4-3-5-11(8-10)19-9-15-17-18-19/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,20).
What are the key properties of methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate has a molecular weight of 335.39 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 71949726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).