methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C16H15N5O3S2 — CID 2301845

IUPACmethyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C16H15N5O3S2/c1-24-15(23)12-7-8-25-14(12)17-13(22)10-26-16-18-19-20-21(16)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,22)
InChIKeyFLWZEYFSTJUGEJ-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2301845) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2301845
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Namemethyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C16H15N5O3S2/c1-24-15(23)12-7-8-25-14(12)17-13(22)10-26-16-18-19-20-21(16)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,22)
InChIKeyFLWZEYFSTJUGEJ-UHFFFAOYSA-N
XLogP2.30
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4,5-Dimethyl-2-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 648007
Ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103678
methyl 3-[({[1-(2-methylphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2213906
methyl 2-{[({1-[2-(methylthio)phenyl]-1H-tetrazol-5-yl}thio)acetyl]amino}-3-thiophenecarboxylate
CID 2215727
Ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630150
methyl 4,5-dimethyl-2-({[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 2630180
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2630279
2-[2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 654756
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2630181
Ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630238
Ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate
CID 2997773
ethyl 5-methyl-2-({[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6466116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2301845) is methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is FLWZEYFSTJUGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-24-15(23)12-7-8-25-14(12)17-13(22)10-26-16-18-19-20-21(16)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,22).
What are the key properties of methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2301845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).