methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C19H18ClN5O3S — CID 1405221

IUPACmethyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCc1ccc(-n2nnnc2SCC(=O)Nc2cc(Cl)ccc2C(=O)OC)cc1
InChIInChI=1S/C19H18ClN5O3S/c1-3-12-4-7-14(8-5-12)25-19(22-23-24-25)29-11-17(26)21-16-10-13(20)6-9-15(16)18(27)28-2/h4-10H,3,11H2,1-2H3,(H,21,26)
InChIKeySTXOGTCGDZZRIE-UHFFFAOYSA-N
MW431.91 g/mol
LogP3.40
Rot. Bonds7

About methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1405221) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1405221
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Namemethyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCc1ccc(-n2nnnc2SCC(=O)Nc2cc(Cl)ccc2C(=O)OC)cc1
InChIInChI=1S/C19H18ClN5O3S/c1-3-12-4-7-14(8-5-12)25-19(22-23-24-25)29-11-17(26)21-16-10-13(20)6-9-15(16)18(27)28-2/h4-10H,3,11H2,1-2H3,(H,21,26)
InChIKeySTXOGTCGDZZRIE-UHFFFAOYSA-N
XLogP3.40
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 3663323
N-(2-ethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405208
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200
N-(4-ethylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874225
N-(2,6-dimethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449734
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2610128
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4263706
methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175733

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1405221) is methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is CCc1ccc(-n2nnnc2SCC(=O)Nc2cc(Cl)ccc2C(=O)OC)cc1.
What is the InChIKey of methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is STXOGTCGDZZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-3-12-4-7-14(8-5-12)25-19(22-23-24-25)29-11-17(26)21-16-10-13(20)6-9-15(16)18(27)28-2/h4-10H,3,11H2,1-2H3,(H,21,26).
What are the key properties of methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 431.91 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1405221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).