methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate

C20H21N5O3S — CID 8827574

IUPACmethyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H21N5O3S/c1-12-7-13(2)9-16(8-12)25-20(22-23-24-25)29-11-18(26)21-17-10-15(19(27)28-4)6-5-14(17)3/h5-10H,11H2,1-4H3,(H,21,26)
InChIKeyFBVQROCSVARLJZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.10
Rot. Bonds6

About methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate (PubChem CID 8827574) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
PubChem CID8827574
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H21N5O3S/c1-12-7-13(2)9-16(8-12)25-20(22-23-24-25)29-11-18(26)21-17-10-15(19(27)28-4)6-5-14(17)3/h5-10H,11H2,1-4H3,(H,21,26)
InChIKeyFBVQROCSVARLJZ-UHFFFAOYSA-N
XLogP3.10
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
CID 8805947
N-(2,3-dimethylphenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8805931
methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175411
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1175592
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 9360298
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1175605
N-(5-chloro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4542739
3-methyl-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 15956702

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate (CID 8827574) is methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate?
The InChIKey is FBVQROCSVARLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-7-13(2)9-16(8-12)25-20(22-23-24-25)29-11-18(26)21-17-10-15(19(27)28-4)6-5-14(17)3/h5-10H,11H2,1-4H3,(H,21,26).
What are the key properties of methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate has a molecular weight of 411.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 8827574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).